4-anilino-4-nitrobutanoic acid

C10H12N2O4 — CID 69020991

IUPAC4-anilino-4-nitrobutanoic acid
SMILESO=C(O)CCC(Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c13-10(14)7-6-9(12(15)16)11-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,13,14)
InChIKeyKAVWNTSWCYZDPM-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.57
Rot. Bonds6

About 4-anilino-4-nitrobutanoic acid

4-anilino-4-nitrobutanoic acid (PubChem CID 69020991) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-anilino-4-nitrobutanoic acid.

Molecular Properties

Compound Name4-anilino-4-nitrobutanoic acid
PubChem CID69020991
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name4-anilino-4-nitrobutanoic acid
SMILESO=C(O)CCC(Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c13-10(14)7-6-9(12(15)16)11-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,13,14)
InChIKeyKAVWNTSWCYZDPM-UHFFFAOYSA-N
XLogP1.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-anilino-4-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

Related Compounds

2-anilino-4,4-dinitrobutanoic acid
CID 143450894
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
nitro (2S)-2-anilinopropanoate
CID 70085628
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
N-(1-nitrobutan-2-yl)aniline
CID 46867089
(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
CID 98129974
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
3-(3-nitroanilino)propanoic acid
CID 3428930

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-nitrobutanoic acid?
The IUPAC name of 4-anilino-4-nitrobutanoic acid (CID 69020991) is 4-anilino-4-nitrobutanoic acid.
What is the SMILES notation for 4-anilino-4-nitrobutanoic acid?
The canonical SMILES for 4-anilino-4-nitrobutanoic acid is O=C(O)CCC(Nc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 4-anilino-4-nitrobutanoic acid?
The InChIKey is KAVWNTSWCYZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-10(14)7-6-9(12(15)16)11-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,13,14).
What are the key properties of 4-anilino-4-nitrobutanoic acid?
4-anilino-4-nitrobutanoic acid has a molecular weight of 224.22 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-nitrobutanoic acid is sourced from PubChem (CID 69020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).