4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid

C12H13N3O5 — CID 103153739

IUPAC4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1C#N)CC(=O)O
InChIInChI=1S/C12H13N3O5/c1-20-10(5-12(16)17)7-14-11-3-2-9(15(18)19)4-8(11)6-13/h2-4,10,14H,5,7H2,1H3,(H,16,17)
InChIKeySPLQRKJIONIBIU-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.37
Rot. Bonds7

About 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid

4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid (PubChem CID 103153739) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
PubChem CID103153739
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1C#N)CC(=O)O
InChIInChI=1S/C12H13N3O5/c1-20-10(5-12(16)17)7-14-11-3-2-9(15(18)19)4-8(11)6-13/h2-4,10,14H,5,7H2,1H3,(H,16,17)
InChIKeySPLQRKJIONIBIU-UHFFFAOYSA-N
XLogP1.37
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic 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-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928
[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid?
The IUPAC name of 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid (CID 103153739) is 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid is COC(CNc1ccc([N+](=O)[O-])cc1C#N)CC(=O)O.
What is the InChIKey of 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid?
The InChIKey is SPLQRKJIONIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-20-10(5-12(16)17)7-14-11-3-2-9(15(18)19)4-8(11)6-13/h2-4,10,14H,5,7H2,1H3,(H,16,17).
What are the key properties of 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid?
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid is sourced from PubChem (CID 103153739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).