3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid

C15H13ClN2O3 — CID 63117055

IUPAC3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccccc1Cl)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H13ClN2O3/c1-18(14(19)10-4-2-3-5-11(10)16)13-7-6-9(15(20)21)8-12(13)17/h2-8H,17H2,1H3,(H,20,21)
InChIKeyPOTKODXXTBQOPB-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid

3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid (PubChem CID 63117055) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
PubChem CID63117055
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccccc1Cl)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H13ClN2O3/c1-18(14(19)10-4-2-3-5-11(10)16)13-7-6-9(15(20)21)8-12(13)17/h2-8H,17H2,1H3,(H,20,21)
InChIKeyPOTKODXXTBQOPB-UHFFFAOYSA-N
XLogP2.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid (CID 63117055) is 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid is CN(C(=O)c1ccccc1Cl)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid?
The InChIKey is POTKODXXTBQOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-18(14(19)10-4-2-3-5-11(10)16)13-7-6-9(15(20)21)8-12(13)17/h2-8H,17H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid?
3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid has a molecular weight of 304.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid is sourced from PubChem (CID 63117055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).