3,4-diamino-2-hydroxybenzoic acid

C7H8N2O3 — CID 66926755

IUPAC3,4-diamino-2-hydroxybenzoic acid
SMILESNc1ccc(C(=O)O)c(O)c1N
InChIInChI=1S/C7H8N2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,8-9H2,(H,11,12)
InChIKeyXLMIBVMHKDGFJX-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.25
Rot. Bonds1

About 3,4-diamino-2-hydroxybenzoic acid

3,4-diamino-2-hydroxybenzoic acid (PubChem CID 66926755) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3,4-diamino-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-hydroxybenzoic acid
PubChem CID66926755
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3,4-diamino-2-hydroxybenzoic acid
SMILESNc1ccc(C(=O)O)c(O)c1N
InChIInChI=1S/C7H8N2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,8-9H2,(H,11,12)
InChIKeyXLMIBVMHKDGFJX-UHFFFAOYSA-N
XLogP0.25
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-hydroxybenzoic acid?
The IUPAC name of 3,4-diamino-2-hydroxybenzoic acid (CID 66926755) is 3,4-diamino-2-hydroxybenzoic acid.
What is the SMILES notation for 3,4-diamino-2-hydroxybenzoic acid?
The canonical SMILES for 3,4-diamino-2-hydroxybenzoic acid is Nc1ccc(C(=O)O)c(O)c1N.
What is the InChIKey of 3,4-diamino-2-hydroxybenzoic acid?
The InChIKey is XLMIBVMHKDGFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,8-9H2,(H,11,12).
What are the key properties of 3,4-diamino-2-hydroxybenzoic acid?
3,4-diamino-2-hydroxybenzoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.25, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-hydroxybenzoic acid is sourced from PubChem (CID 66926755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).