3-amino-4-hydroxybenzoic acid

C14H14N2O6 — CID 161134080

IUPAC3-amino-4-hydroxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1O.Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/2C7H7NO3/c2*8-5-3-4(7(10)11)1-2-6(5)9/h2*1-3,9H,8H2,(H,10,11)
InChIKeyUMOKFASLPIZWDW-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.35
Rot. Bonds2

About 3-amino-4-hydroxybenzoic acid

3-amino-4-hydroxybenzoic acid (PubChem CID 161134080) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-amino-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-hydroxybenzoic acid
PubChem CID161134080
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name3-amino-4-hydroxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1O.Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/2C7H7NO3/c2*8-5-3-4(7(10)11)1-2-6(5)9/h2*1-3,9H,8H2,(H,10,11)
InChIKeyUMOKFASLPIZWDW-UHFFFAOYSA-N
XLogP1.35
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
tris(2-aminoterephthalic acid);iron
CID 146020005
3-amino-4-hydroxybenzohydrazide;dihydrochloride
CID 22411252
1-(3-amino-4-hydroxyphenyl)-2-methylpropan-1-one
CID 82064058
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
3-amino-N-(3-amino-4-hydroxyphenyl)-4-hydroxybenzamide
CID 142370763

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxybenzoic acid?
The IUPAC name of 3-amino-4-hydroxybenzoic acid (CID 161134080) is 3-amino-4-hydroxybenzoic acid.
What is the SMILES notation for 3-amino-4-hydroxybenzoic acid?
The canonical SMILES for 3-amino-4-hydroxybenzoic acid is Nc1cc(C(=O)O)ccc1O.Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-amino-4-hydroxybenzoic acid?
The InChIKey is UMOKFASLPIZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3/c2*8-5-3-4(7(10)11)1-2-6(5)9/h2*1-3,9H,8H2,(H,10,11).
What are the key properties of 3-amino-4-hydroxybenzoic acid?
3-amino-4-hydroxybenzoic acid has a molecular weight of 306.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxybenzoic acid is sourced from PubChem (CID 161134080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).