4-[(2-hydroxyanilino)methyl]benzene-1,2-diol

C13H13NO3 — CID 21321401

IUPAC4-[(2-hydroxyanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccccc2O)cc1O
InChIInChI=1S/C13H13NO3/c15-11-4-2-1-3-10(11)14-8-9-5-6-12(16)13(17)7-9/h1-7,14-17H,8H2
InChIKeyLOHRFRUBQCIPJE-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol

4-[(2-hydroxyanilino)methyl]benzene-1,2-diol (PubChem CID 21321401) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2-hydroxyanilino)methyl]benzene-1,2-diol
PubChem CID21321401
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-[(2-hydroxyanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccccc2O)cc1O
InChIInChI=1S/C13H13NO3/c15-11-4-2-1-3-10(11)14-8-9-5-6-12(16)13(17)7-9/h1-7,14-17H,8H2
InChIKeyLOHRFRUBQCIPJE-UHFFFAOYSA-N
XLogP2.42
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol (CID 21321401) is 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2ccccc2O)cc1O.
What is the InChIKey of 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol?
The InChIKey is LOHRFRUBQCIPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-11-4-2-1-3-10(11)14-8-9-5-6-12(16)13(17)7-9/h1-7,14-17H,8H2.
What are the key properties of 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol?
4-[(2-hydroxyanilino)methyl]benzene-1,2-diol has a molecular weight of 231.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 21321401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).