3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid

C12H15ClN2O4 — CID 81066254

IUPAC3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc([N+](=O)[O-])cc1Cl)CC(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17)
InChIKeyRKUVTQZRICEYDF-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.16
Rot. Bonds7

About 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid

3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid (PubChem CID 81066254) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
PubChem CID81066254
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1ccc([N+](=O)[O-])cc1Cl)CC(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17)
InChIKeyRKUVTQZRICEYDF-UHFFFAOYSA-N
XLogP3.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-4-nitroanilino)methyl]pentanoic 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

3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid (CID 81066254) is 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid is CCC(CNc1ccc([N+](=O)[O-])cc1Cl)CC(=O)O.
What is the InChIKey of 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid?
The InChIKey is RKUVTQZRICEYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-2-8(5-12(16)17)7-14-11-4-3-9(15(18)19)6-10(11)13/h3-4,6,8,14H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid?
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid has a molecular weight of 286.71 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 81066254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).