3-amino-4-methylbenzene-1,2-diol

C7H9NO2 — CID 54091209

IUPAC3-amino-4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1N
InChIInChI=1S/C7H9NO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,8H2,1H3
InChIKeyMTZMSOXMQYSEJZ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.99
Rot. Bonds

About 3-amino-4-methylbenzene-1,2-diol

3-amino-4-methylbenzene-1,2-diol (PubChem CID 54091209) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-amino-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-amino-4-methylbenzene-1,2-diol
PubChem CID54091209
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-amino-4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1N
InChIInChI=1S/C7H9NO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,8H2,1H3
InChIKeyMTZMSOXMQYSEJZ-UHFFFAOYSA-N
XLogP0.99
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzene-1,2-diol?
The IUPAC name of 3-amino-4-methylbenzene-1,2-diol (CID 54091209) is 3-amino-4-methylbenzene-1,2-diol.
What is the SMILES notation for 3-amino-4-methylbenzene-1,2-diol?
The canonical SMILES for 3-amino-4-methylbenzene-1,2-diol is Cc1ccc(O)c(O)c1N.
What is the InChIKey of 3-amino-4-methylbenzene-1,2-diol?
The InChIKey is MTZMSOXMQYSEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,8H2,1H3.
What are the key properties of 3-amino-4-methylbenzene-1,2-diol?
3-amino-4-methylbenzene-1,2-diol has a molecular weight of 139.15 g/mol, XLogP of 0.99, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzene-1,2-diol is sourced from PubChem (CID 54091209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).