2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid

C14H12N2O6 — CID 174571987

IUPAC2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc([N+](=O)[O-])ccc2O)ccc1O
InChIInChI=1S/C14H12N2O6/c17-12-4-2-10(16(21)22)5-8(12)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15,17-18H,7H2,(H,19,20)
InChIKeyNWJYGCSBWOPMSD-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.32
Rot. Bonds5

About 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid

2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid (PubChem CID 174571987) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
PubChem CID174571987
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc([N+](=O)[O-])ccc2O)ccc1O
InChIInChI=1S/C14H12N2O6/c17-12-4-2-10(16(21)22)5-8(12)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15,17-18H,7H2,(H,19,20)
InChIKeyNWJYGCSBWOPMSD-UHFFFAOYSA-N
XLogP2.32
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]benzoic acid
CID 69012306
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
3-[(2-hydroxy-5-nitrophenyl)methylamino]-N-methoxybenzamide
CID 142621755
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
CID 159923286
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-hydroxy-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 17296917
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid (CID 174571987) is 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2cc([N+](=O)[O-])ccc2O)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid?
The InChIKey is NWJYGCSBWOPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-12-4-2-10(16(21)22)5-8(12)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15,17-18H,7H2,(H,19,20).
What are the key properties of 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid?
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid has a molecular weight of 304.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid is sourced from PubChem (CID 174571987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).