Cellocidin
C₄H₄N₂O₂·112.090 g/mol·CID 10971
IUPAC: but-2-ynediamide
Also known as: ACETYLENEDICARBOXAMIDE, 543-21-5, 2-Butynediamide, Lenamycin, Aquamycin (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
112.090g/mol
Exact Mass
112.027277Da
Monoisotopic Mass
112.027277Da
XLogP
-1.2
Polar Surface Area
86.2Ų
Complexity
165
Formal Charge
0
H-Bond Donors
2
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
✓ -1.2
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH301Toxic if swallowedH311Toxic in contact with skin
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
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
2-nitro-1H-pyrrole
CID 96706 · 112.1 g/mol
1H-pyrazole-4-carboxylic acid
CID 3015937 · 112.1 g/mol