amino 3,4-dihydroxybenzoate

C7H7NO4 — CID 91429810

IUPACamino 3,4-dihydroxybenzoate
SMILESNOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H7NO4/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,8H2
InChIKeyMRFNMRSPEXBUJA-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.13
Rot. Bonds1

About amino 3,4-dihydroxybenzoate

amino 3,4-dihydroxybenzoate (PubChem CID 91429810) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is amino 3,4-dihydroxybenzoate.

Molecular Properties

Compound Nameamino 3,4-dihydroxybenzoate
PubChem CID91429810
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Nameamino 3,4-dihydroxybenzoate
SMILESNOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H7NO4/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,8H2
InChIKeyMRFNMRSPEXBUJA-UHFFFAOYSA-N
XLogP0.13
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze amino 3,4-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
CID 143609429
triamino benzene-1,2,4-tricarboxylate
CID 158722968
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
CID 87490994
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
decyl 3,4-dihydroxybenzoate
CID 10063047
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
3,4-dihydroxy-N-methoxybenzamide
CID 103956380
(3,4-dihydroxyphenyl)-phosphanylmethanone;trihydrochloride
CID 70442762
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696

Frequently Asked Questions

What is the IUPAC name of amino 3,4-dihydroxybenzoate?
The IUPAC name of amino 3,4-dihydroxybenzoate (CID 91429810) is amino 3,4-dihydroxybenzoate.
What is the SMILES notation for amino 3,4-dihydroxybenzoate?
The canonical SMILES for amino 3,4-dihydroxybenzoate is NOC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of amino 3,4-dihydroxybenzoate?
The InChIKey is MRFNMRSPEXBUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,8H2.
What are the key properties of amino 3,4-dihydroxybenzoate?
amino 3,4-dihydroxybenzoate has a molecular weight of 169.14 g/mol, XLogP of 0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3,4-dihydroxybenzoate is sourced from PubChem (CID 91429810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).