2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid

C14H12ClNO5 — CID 107730669

IUPAC2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(O)c(O)c2O)ccc1Cl
InChIInChI=1S/C14H12ClNO5/c15-10-3-2-8(5-9(10)14(20)21)16-6-7-1-4-11(17)13(19)12(7)18/h1-5,16-19H,6H2,(H,20,21)
InChIKeyOIBAZSNZSXDNOR-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.77
Rot. Bonds4

About 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid

2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid (PubChem CID 107730669) has the molecular formula C14H12ClNO5 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
PubChem CID107730669
Molecular FormulaC14H12ClNO5
Molecular Weight309.71 g/mol
Exact Mass309.04
IUPAC Name2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(O)c(O)c2O)ccc1Cl
InChIInChI=1S/C14H12ClNO5/c15-10-3-2-8(5-9(10)14(20)21)16-6-7-1-4-11(17)13(19)12(7)18/h1-5,16-19H,6H2,(H,20,21)
InChIKeyOIBAZSNZSXDNOR-UHFFFAOYSA-N
XLogP2.77
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
CID 62474405
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343292
2-chloro-5-[(2,4-dihydroxyphenyl)methylamino]benzamide
CID 43713579
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330
2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 62329578
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704
2-amino-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 54887803
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid (CID 107730669) is 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(O)c(O)c2O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid?
The InChIKey is OIBAZSNZSXDNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5/c15-10-3-2-8(5-9(10)14(20)21)16-6-7-1-4-11(17)13(19)12(7)18/h1-5,16-19H,6H2,(H,20,21).
What are the key properties of 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid?
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid has a molecular weight of 309.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 107730669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).