3-nitrobutanoic acid

C4H7NO4 — CID 22266712

IUPAC3-nitrobutanoic acid
SMILESCC(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyQBHNCAWAPGCOIK-UHFFFAOYSA-N
MW133.10 g/mol
LogP0.13
Rot. Bonds3

About 3-nitrobutanoic acid

3-nitrobutanoic acid (PubChem CID 22266712) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is 3-nitrobutanoic acid.

Molecular Properties

Compound Name3-nitrobutanoic acid
PubChem CID22266712
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name3-nitrobutanoic acid
SMILESCC(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H7NO4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyQBHNCAWAPGCOIK-UHFFFAOYSA-N
XLogP0.13
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitrobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitrobutanoic acid?
The IUPAC name of 3-nitrobutanoic acid (CID 22266712) is 3-nitrobutanoic acid.
What is the SMILES notation for 3-nitrobutanoic acid?
The canonical SMILES for 3-nitrobutanoic acid is CC(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitrobutanoic acid?
The InChIKey is QBHNCAWAPGCOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7).
What are the key properties of 3-nitrobutanoic acid?
3-nitrobutanoic acid has a molecular weight of 133.10 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobutanoic acid is sourced from PubChem (CID 22266712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).