2-Nitropyrrole
C₄H₄N₂O₂·112.090 g/mol·CID 96706
IUPAC: 2-nitro-1H-pyrrole
Also known as: RefChem:477139, 2-nitro-1H-pyrrole, 5919-26-6, 1H-Pyrrole, 2-nitro-, Pyrrole, 2-nitro- (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
112.090g/mol
Exact Mass
112.027277Da
Monoisotopic Mass
112.027277Da
XLogP
0.9
Polar Surface Area
61.6Ų
Complexity
98
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
2
Rotatable Bonds
0
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 112.1 g/mol
MW ≤ 500
✓ 0.9
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₄N₂O₂
1H-pyrimidine-2,4-dione
CID 1174 · 112.1 g/mol
1,2-dihydropyridazine-3,6-dione
CID 21954 · 112.1 g/mol
but-2-ynediamide
CID 10971 · 112.1 g/mol
1H-pyrazole-5-carboxylic acid
CID 574310 · 112.1 g/mol
1H-imidazole-5-carboxylic acid
CID 14080 · 112.1 g/mol
4-hydroxy-1H-pyrimidin-6-one
CID 14512 · 112.1 g/mol
4-oxido-1H-pyrazin-4-ium-2-one
CID 274093 · 112.1 g/mol
1H-pyrazole-4-carboxylic acid
CID 3015937 · 112.1 g/mol