1-phenylbenzimidazole-4,5-diol

C13H10N2O2 — CID 5328517

IUPAC1-phenylbenzimidazole-4,5-diol
SMILESOc1ccc2c(ncn2-c2ccccc2)c1O
InChIInChI=1S/C13H10N2O2/c16-11-7-6-10-12(13(11)17)14-8-15(10)9-4-2-1-3-5-9/h1-8,16-17H
InChIKeySMKKNSYFQFENDV-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.44
Rot. Bonds1

About 1-phenylbenzimidazole-4,5-diol

1-phenylbenzimidazole-4,5-diol (PubChem CID 5328517) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-phenylbenzimidazole-4,5-diol.

Molecular Properties

Compound Name1-phenylbenzimidazole-4,5-diol
PubChem CID5328517
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name1-phenylbenzimidazole-4,5-diol
SMILESOc1ccc2c(ncn2-c2ccccc2)c1O
InChIInChI=1S/C13H10N2O2/c16-11-7-6-10-12(13(11)17)14-8-15(10)9-4-2-1-3-5-9/h1-8,16-17H
InChIKeySMKKNSYFQFENDV-UHFFFAOYSA-N
XLogP2.44
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.44
H-Bond Donors ≤ 52
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 1-phenylbenzimidazole-4,5-diol?
The IUPAC name of 1-phenylbenzimidazole-4,5-diol (CID 5328517) is 1-phenylbenzimidazole-4,5-diol.
What is the SMILES notation for 1-phenylbenzimidazole-4,5-diol?
The canonical SMILES for 1-phenylbenzimidazole-4,5-diol is Oc1ccc2c(ncn2-c2ccccc2)c1O.
What is the InChIKey of 1-phenylbenzimidazole-4,5-diol?
The InChIKey is SMKKNSYFQFENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-11-7-6-10-12(13(11)17)14-8-15(10)9-4-2-1-3-5-9/h1-8,16-17H.
What are the key properties of 1-phenylbenzimidazole-4,5-diol?
1-phenylbenzimidazole-4,5-diol has a molecular weight of 226.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbenzimidazole-4,5-diol is sourced from PubChem (CID 5328517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).