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

C12H14ClNO3 — CID 62726428

IUPAC4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C(C)CCl
InChIInChI=1S/C12H14ClNO3/c1-7-5-9(12(16)17)3-4-10(7)14-11(15)8(2)6-13/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFIXBGMOXMLCUSM-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.51
Rot. Bonds4

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

4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid (PubChem CID 62726428) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
PubChem CID62726428
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C(C)CCl
InChIInChI=1S/C12H14ClNO3/c1-7-5-9(12(16)17)3-4-10(7)14-11(15)8(2)6-13/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFIXBGMOXMLCUSM-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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

4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
3-chloro-2-methyl-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 62727955
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195606
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
3-chloro-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide
CID 62729006

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid (CID 62726428) is 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)C(C)CCl.
What is the InChIKey of 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid?
The InChIKey is FIXBGMOXMLCUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-5-9(12(16)17)3-4-10(7)14-11(15)8(2)6-13/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid?
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.51, 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]-3-methylbenzoic acid is sourced from PubChem (CID 62726428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).