3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid

C15H12ClNO4 — CID 107046744

IUPAC3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1c(Cl)cccc1C(=O)O)c1ccc(CO)cc1
InChIInChI=1S/C15H12ClNO4/c16-12-3-1-2-11(15(20)21)13(12)17-14(19)10-6-4-9(8-18)5-7-10/h1-7,18H,8H2,(H,17,19)(H,20,21)
InChIKeyQBRRSEVSCGVVIS-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.78
Rot. Bonds4

About 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid

3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid (PubChem CID 107046744) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid
PubChem CID107046744
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1c(Cl)cccc1C(=O)O)c1ccc(CO)cc1
InChIInChI=1S/C15H12ClNO4/c16-12-3-1-2-11(15(20)21)13(12)17-14(19)10-6-4-9(8-18)5-7-10/h1-7,18H,8H2,(H,17,19)(H,20,21)
InChIKeyQBRRSEVSCGVVIS-UHFFFAOYSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(3-chloro-4-hydroxybenzoyl)amino]benzoic acid
CID 107047518
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
3-chloro-2-[(3-methoxybenzoyl)amino]benzoic acid
CID 107046812
2-[(3-bromo-5-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107047530
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
2-[(5-bromo-2-chlorobenzoyl)amino]-3-chlorobenzoic acid
CID 107046721
2-[(2-bromo-3-fluorobenzoyl)amino]-3-chlorobenzoic acid
CID 107046859
3-chloro-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 107046486
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
3-chloro-2-[(2,4-dibromobenzoyl)amino]benzoic acid
CID 107938398
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid (CID 107046744) is 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid is O=C(Nc1c(Cl)cccc1C(=O)O)c1ccc(CO)cc1.
What is the InChIKey of 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid?
The InChIKey is QBRRSEVSCGVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-12-3-1-2-11(15(20)21)13(12)17-14(19)10-6-4-9(8-18)5-7-10/h1-7,18H,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid?
3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(hydroxymethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 107046744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).