2-aminobenzene-1,4-diol

C6H7NO2 — CID 3017497

IUPAC2-aminobenzene-1,4-diol
SMILESNc1cc(O)ccc1O
InChIInChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2
InChIKeySBXKRBZKPQBLOD-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.68
Rot. Bonds

About 2-aminobenzene-1,4-diol

2-aminobenzene-1,4-diol (PubChem CID 3017497) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-aminobenzene-1,4-diol.

Molecular Properties

Compound Name2-aminobenzene-1,4-diol
PubChem CID3017497
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-aminobenzene-1,4-diol
SMILESNc1cc(O)ccc1O
InChIInChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2
InChIKeySBXKRBZKPQBLOD-UHFFFAOYSA-N
XLogP0.68
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzene-1,4-diol?
The IUPAC name of 2-aminobenzene-1,4-diol (CID 3017497) is 2-aminobenzene-1,4-diol.
What is the SMILES notation for 2-aminobenzene-1,4-diol?
The canonical SMILES for 2-aminobenzene-1,4-diol is Nc1cc(O)ccc1O.
What is the InChIKey of 2-aminobenzene-1,4-diol?
The InChIKey is SBXKRBZKPQBLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2.
What are the key properties of 2-aminobenzene-1,4-diol?
2-aminobenzene-1,4-diol has a molecular weight of 125.13 g/mol, XLogP of 0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzene-1,4-diol is sourced from PubChem (CID 3017497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).