2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol

C14H14N2O2 — CID 123803378

IUPAC2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol
SMILESCC(C)c1nc2c([nH]1)c(O)c(O)c1ccccc12
InChIInChI=1S/C14H14N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7,17-18H,1-2H3,(H,15,16)
InChIKeyXYYAOPNXAZPZJA-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.25
Rot. Bonds1

About 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol

2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol (PubChem CID 123803378) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol.

Molecular Properties

Compound Name2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol
PubChem CID123803378
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol
SMILESCC(C)c1nc2c([nH]1)c(O)c(O)c1ccccc12
InChIInChI=1S/C14H14N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7,17-18H,1-2H3,(H,15,16)
InChIKeyXYYAOPNXAZPZJA-UHFFFAOYSA-N
XLogP3.25
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol?
The IUPAC name of 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol (CID 123803378) is 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol.
What is the SMILES notation for 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol?
The canonical SMILES for 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol is CC(C)c1nc2c([nH]1)c(O)c(O)c1ccccc12.
What is the InChIKey of 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol?
The InChIKey is XYYAOPNXAZPZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7,17-18H,1-2H3,(H,15,16).
What are the key properties of 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol?
2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol has a molecular weight of 242.28 g/mol, XLogP of 3.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-diol is sourced from PubChem (CID 123803378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).