2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid

C13H17ClN2O4 — CID 115430067

IUPAC2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)8-15-11-6-5-9(16(19)20)7-10(11)14/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyADHRPWNKWHLWPB-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.55
Rot. Bonds7

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

2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid (PubChem CID 115430067) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
PubChem CID115430067
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)8-15-11-6-5-9(16(19)20)7-10(11)14/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyADHRPWNKWHLWPB-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.55
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-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic 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-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
N-(2-chloro-4-nitrophenyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28543307
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
2-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900250
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid (CID 115430067) is 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid?
The InChIKey is ADHRPWNKWHLWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-13(4-2,12(17)18)8-15-11-6-5-9(16(19)20)7-10(11)14/h5-7,15H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid?
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).