2-(3-chloro-2-methylanilino)benzoic acid

C28H24Cl2N2O4 — CID 70266713

IUPAC2-(3-chloro-2-methylanilino)benzoic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/2C14H12ClNO2/c2*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2*2-8,16H,1H3,(H,17,18)
InChIKeyMTJWWKNPQNCDLD-UHFFFAOYSA-N
MW523.42 g/mol
LogP8.18
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)benzoic acid

2-(3-chloro-2-methylanilino)benzoic acid (PubChem CID 70266713) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)benzoic acid
PubChem CID70266713
Molecular FormulaC28H24Cl2N2O4
Molecular Weight523.42 g/mol
Exact Mass522.11
IUPAC Name2-(3-chloro-2-methylanilino)benzoic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/2C14H12ClNO2/c2*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2*2-8,16H,1H3,(H,17,18)
InChIKeyMTJWWKNPQNCDLD-UHFFFAOYSA-N
XLogP8.18
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid?
The IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid (CID 70266713) is 2-(3-chloro-2-methylanilino)benzoic acid.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)benzoic acid?
The canonical SMILES for 2-(3-chloro-2-methylanilino)benzoic acid is Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)benzoic acid?
The InChIKey is MTJWWKNPQNCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12ClNO2/c2*1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2*2-8,16H,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-2-methylanilino)benzoic acid?
2-(3-chloro-2-methylanilino)benzoic acid has a molecular weight of 523.42 g/mol, XLogP of 8.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)benzoic acid is sourced from PubChem (CID 70266713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).