4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol

C13H13NO4 — CID 58083466

IUPAC4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C13H13NO4/c15-10-3-1-8(5-12(10)17)7-14-9-2-4-11(16)13(18)6-9/h1-6,14-18H,7H2
InChIKeyBOLQVOXQHFRJPR-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.12
Rot. Bonds3

About 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol

4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol (PubChem CID 58083466) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol
PubChem CID58083466
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C13H13NO4/c15-10-3-1-8(5-12(10)17)7-14-9-2-4-11(16)13(18)6-9/h1-6,14-18H,7H2
InChIKeyBOLQVOXQHFRJPR-UHFFFAOYSA-N
XLogP2.12
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol (CID 58083466) is 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol is Oc1ccc(CNc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol?
The InChIKey is BOLQVOXQHFRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-10-3-1-8(5-12(10)17)7-14-9-2-4-11(16)13(18)6-9/h1-6,14-18H,7H2.
What are the key properties of 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol?
4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol has a molecular weight of 247.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 58083466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).