Propyl nitrate
C₃H₇NO₃·105.090 g/mol·CID 12307
IUPAC: propyl nitrate
Also known as: N-PROPYL NITRATE, 627-13-4, Nitric acid, propyl ester, Monopropyl nitrate, nitric acid propyl ester (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
105.090g/mol
Exact Mass
105.042593Da
Monoisotopic Mass
105.042593Da
XLogP
1.4
Polar Surface Area
55.1Ų
Complexity
57
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
2
Heavy Atoms
7
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 105.1 g/mol
MW ≤ 500
✓ 1.4
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H225Highly Flammable liquid and vaporH332Harmful if inhaledH373May causes damage to organs through prolonged or repeated exposureH333May be harmful if inhaledH370Causes damage to organsH371May cause damage to organs
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₃H₇NO₃
(2S)-2-amino-3-hydroxypropanoic acid
CID 5951 · 105.1 g/mol
(2R)-2-amino-3-hydroxypropanoic acid
CID 71077 · 105.1 g/mol
2-amino-3-hydroxypropanoic acid
CID 617 · 105.1 g/mol
2-hydroxyethyl carbamate
CID 21492 · 105.1 g/mol
(2R)-2-azaniumyl-3-hydroxypropanoate
CID 6857549 · 105.1 g/mol
(2S)-2-azaniumyl-3-hydroxypropanoate
CID 6857581 · 105.1 g/mol
ethyl N-hydroxycarbamate
CID 11510 · 105.1 g/mol
propan-2-yl nitrate
CID 15575 · 105.1 g/mol