4-(3-amino-4-nitroanilino)butanoate

C10H12N3O4- — CID 5276888

IUPAC4-(3-amino-4-nitroanilino)butanoate
SMILESNc1cc(NCCCC(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c11-8-6-7(3-4-9(8)13(16)17)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5,11H2,(H,14,15)/p-1
InChIKeyBSYFYFNFJAQSEL-UHFFFAOYSA-M
MW238.22 g/mol
LogP0.12
Rot. Bonds6

About 4-(3-amino-4-nitroanilino)butanoate

4-(3-amino-4-nitroanilino)butanoate (PubChem CID 5276888) has the molecular formula C10H12N3O4- and a molecular weight of 238.22 g/mol. Its IUPAC name is 4-(3-amino-4-nitroanilino)butanoate.

Molecular Properties

Compound Name4-(3-amino-4-nitroanilino)butanoate
PubChem CID5276888
Molecular FormulaC10H12N3O4-
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name4-(3-amino-4-nitroanilino)butanoate
SMILESNc1cc(NCCCC(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c11-8-6-7(3-4-9(8)13(16)17)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5,11H2,(H,14,15)/p-1
InChIKeyBSYFYFNFJAQSEL-UHFFFAOYSA-M
XLogP0.12
TPSA121.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-amino-4-nitroanilino)butanoate 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

1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 106749558
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-nitroanilino)butanoate?
The IUPAC name of 4-(3-amino-4-nitroanilino)butanoate (CID 5276888) is 4-(3-amino-4-nitroanilino)butanoate.
What is the SMILES notation for 4-(3-amino-4-nitroanilino)butanoate?
The canonical SMILES for 4-(3-amino-4-nitroanilino)butanoate is Nc1cc(NCCCC(=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-4-nitroanilino)butanoate?
The InChIKey is BSYFYFNFJAQSEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N3O4/c11-8-6-7(3-4-9(8)13(16)17)12-5-1-2-10(14)15/h3-4,6,12H,1-2,5,11H2,(H,14,15)/p-1.
What are the key properties of 4-(3-amino-4-nitroanilino)butanoate?
4-(3-amino-4-nitroanilino)butanoate has a molecular weight of 238.22 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-nitroanilino)butanoate is sourced from PubChem (CID 5276888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).