3-aminobenzene-1,2,4-triol

C6H7NO3 — CID 21260866

IUPAC3-aminobenzene-1,2,4-triol
SMILESNc1c(O)ccc(O)c1O
InChIInChI=1S/C6H7NO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H,7H2
InChIKeySMNRBTPWVLSZGE-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.39
Rot. Bonds

About 3-aminobenzene-1,2,4-triol

3-aminobenzene-1,2,4-triol (PubChem CID 21260866) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-aminobenzene-1,2,4-triol.

Molecular Properties

Compound Name3-aminobenzene-1,2,4-triol
PubChem CID21260866
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-aminobenzene-1,2,4-triol
SMILESNc1c(O)ccc(O)c1O
InChIInChI=1S/C6H7NO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H,7H2
InChIKeySMNRBTPWVLSZGE-UHFFFAOYSA-N
XLogP0.39
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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 3-aminobenzene-1,2,4-triol?
The IUPAC name of 3-aminobenzene-1,2,4-triol (CID 21260866) is 3-aminobenzene-1,2,4-triol.
What is the SMILES notation for 3-aminobenzene-1,2,4-triol?
The canonical SMILES for 3-aminobenzene-1,2,4-triol is Nc1c(O)ccc(O)c1O.
What is the InChIKey of 3-aminobenzene-1,2,4-triol?
The InChIKey is SMNRBTPWVLSZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c7-5-3(8)1-2-4(9)6(5)10/h1-2,8-10H,7H2.
What are the key properties of 3-aminobenzene-1,2,4-triol?
3-aminobenzene-1,2,4-triol has a molecular weight of 141.13 g/mol, XLogP of 0.39, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzene-1,2,4-triol is sourced from PubChem (CID 21260866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).