4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid

C14H10ClNO5 — CID 107727969

IUPAC4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H10ClNO5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeySZEUQGKQQBMWTM-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.70
Rot. Bonds3

About 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid

4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid (PubChem CID 107727969) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
PubChem CID107727969
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H10ClNO5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeySZEUQGKQQBMWTM-UHFFFAOYSA-N
XLogP2.70
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727925
4-chloro-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702304
4-chloro-2-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoic acid
CID 45341431
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
4-chloro-2-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 106500157
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
4-chloro-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674641
4-chloro-2-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 60923710
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
2-[(5-bromothiophene-3-carbonyl)amino]-4-chlorobenzoic acid
CID 43354294

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid (CID 107727969) is 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
The InChIKey is SZEUQGKQQBMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-8-2-3-9(14(20)21)10(6-8)16-13(19)7-1-4-11(17)12(18)5-7/h1-6,17-18H,(H,16,19)(H,20,21).
What are the key properties of 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid?
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid has a molecular weight of 307.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 107727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).