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

C13H16ClNO3 — CID 55245426

IUPAC4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C13H16ClNO3/c1-8-6-9(11(16)17)4-5-10(8)15-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyPHBJTWMTGQODTN-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.90
Rot. Bonds4

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

4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid (PubChem CID 55245426) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
PubChem CID55245426
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C(C)(C)CCl
InChIInChI=1S/C13H16ClNO3/c1-8-6-9(11(16)17)4-5-10(8)15-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyPHBJTWMTGQODTN-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.90
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-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide
CID 63681118
3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 62845966
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid (CID 55245426) is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)C(C)(C)CCl.
What is the InChIKey of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid?
The InChIKey is PHBJTWMTGQODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-6-9(11(16)17)4-5-10(8)15-12(18)13(2,3)7-14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid?
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 55245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).