2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid

C12H15ClN2O4 — CID 113334495

IUPAC2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(Cl)c([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-3-8(12(16)17)6-14-10-5-9(13)11(15(18)19)4-7(10)2/h4-5,8,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyQHQWPPBFXFCYML-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.08
Rot. Bonds6

About 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid

2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid (PubChem CID 113334495) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
PubChem CID113334495
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(Cl)c([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-3-8(12(16)17)6-14-10-5-9(13)11(15(18)19)4-7(10)2/h4-5,8,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyQHQWPPBFXFCYML-UHFFFAOYSA-N
XLogP3.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.08
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 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic 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

5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid (CID 113334495) is 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid is CCC(CNc1cc(Cl)c([N+](=O)[O-])cc1C)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid?
The InChIKey is QHQWPPBFXFCYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-8(12(16)17)6-14-10-5-9(13)11(15(18)19)4-7(10)2/h4-5,8,14H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid?
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid has a molecular weight of 286.72 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 113334495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).