2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid

C13H16ClNO3 — CID 58483208

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXYNJWVZKEHCRHZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.70
Rot. Bonds3

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid (PubChem CID 58483208) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
PubChem CID58483208
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-13(2,3)12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXYNJWVZKEHCRHZ-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid (CID 58483208) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
The InChIKey is XYNJWVZKEHCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,3)12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid is sourced from PubChem (CID 58483208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).