4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid

C11H12ClNO3 — CID 62727614

IUPAC4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
SMILESCC(CCl)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12ClNO3/c1-7(6-12)10(14)13-9-4-2-8(3-5-9)11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHTFAXMPMUKMQJH-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.20
Rot. Bonds4

About 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid

4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid (PubChem CID 62727614) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
PubChem CID62727614
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
SMILESCC(CCl)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12ClNO3/c1-7(6-12)10(14)13-9-4-2-8(3-5-9)11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyHTFAXMPMUKMQJH-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-[4-(2-methylpropanoylamino)phenyl]propanamide
CID 55111079
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
4-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]benzoic acid
CID 88611511
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
CID 88611493
3-chloro-N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-methylpropanamide
CID 62727901
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
N-tert-butyl-4-(2-methylbutanoylamino)benzamide
CID 46540195

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid (CID 62727614) is 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid is CC(CCl)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid?
The InChIKey is HTFAXMPMUKMQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(6-12)10(14)13-9-4-2-8(3-5-9)11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid?
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 62727614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).