5-(methylamino)benzene-1,2,3-triol

C7H9NO3 — CID 18412870

IUPAC5-(methylamino)benzene-1,2,3-triol
SMILESCNc1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H9NO3/c1-8-4-2-5(9)7(11)6(10)3-4/h2-3,8-11H,1H3
InChIKeyNYDBLQUTSMVHKJ-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.85
Rot. Bonds1

About 5-(methylamino)benzene-1,2,3-triol

5-(methylamino)benzene-1,2,3-triol (PubChem CID 18412870) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 5-(methylamino)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(methylamino)benzene-1,2,3-triol
PubChem CID18412870
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name5-(methylamino)benzene-1,2,3-triol
SMILESCNc1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H9NO3/c1-8-4-2-5(9)7(11)6(10)3-4/h2-3,8-11H,1H3
InChIKeyNYDBLQUTSMVHKJ-UHFFFAOYSA-N
XLogP0.85
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 5-(methylamino)benzene-1,2,3-triol?
The IUPAC name of 5-(methylamino)benzene-1,2,3-triol (CID 18412870) is 5-(methylamino)benzene-1,2,3-triol.
What is the SMILES notation for 5-(methylamino)benzene-1,2,3-triol?
The canonical SMILES for 5-(methylamino)benzene-1,2,3-triol is CNc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(methylamino)benzene-1,2,3-triol?
The InChIKey is NYDBLQUTSMVHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-8-4-2-5(9)7(11)6(10)3-4/h2-3,8-11H,1H3.
What are the key properties of 5-(methylamino)benzene-1,2,3-triol?
5-(methylamino)benzene-1,2,3-triol has a molecular weight of 155.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)benzene-1,2,3-triol is sourced from PubChem (CID 18412870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).