3-(2,2-dimethylpropanoylamino)benzoic acid

C12H15NO3 — CID 546440

IUPAC3-(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyHGYDTYONFLKGIQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.37
Rot. Bonds2

About 3-(2,2-dimethylpropanoylamino)benzoic acid

3-(2,2-dimethylpropanoylamino)benzoic acid (PubChem CID 546440) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)benzoic acid
PubChem CID546440
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyHGYDTYONFLKGIQ-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2,2-dimethylpropanoylamino)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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)benzoic acid?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)benzoic acid (CID 546440) is 3-(2,2-dimethylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)benzoic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)benzoic acid is CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)benzoic acid?
The InChIKey is HGYDTYONFLKGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(2,2-dimethylpropanoylamino)benzoic acid?
3-(2,2-dimethylpropanoylamino)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)benzoic acid is sourced from PubChem (CID 546440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).