3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid

C12H14ClNO3 — CID 63679590

IUPAC3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
SMILESCC(C)(CCl)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3/c1-12(2,7-13)11(17)14-9-5-3-4-8(6-9)10(15)16/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyIALRWNHLZFTPJN-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.59
Rot. Bonds4

About 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid

3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid (PubChem CID 63679590) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
PubChem CID63679590
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
SMILESCC(C)(CCl)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14ClNO3/c1-12(2,7-13)11(17)14-9-5-3-4-8(6-9)10(15)16/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyIALRWNHLZFTPJN-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic 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-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63680145
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
3-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]benzoic acid
CID 119219579
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 63679217

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid?
The IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid (CID 63679590) is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid is CC(C)(CCl)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid?
The InChIKey is IALRWNHLZFTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(2,7-13)11(17)14-9-5-3-4-8(6-9)10(15)16/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid?
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 63679590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).