1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole

C13H14N2 — CID 121340955

IUPAC1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole
SMILESC1=CCC(N2C=NC3C=CC=CC32)C=C1
InChIInChI=1S/C13H14N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h1-6,8-13H,7H2
InChIKeyASFAWFQCXMUVJO-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.08
Rot. Bonds1

About 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole

1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole (PubChem CID 121340955) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole
PubChem CID121340955
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole
SMILESC1=CCC(N2C=NC3C=CC=CC32)C=C1
InChIInChI=1S/C13H14N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h1-6,8-13H,7H2
InChIKeyASFAWFQCXMUVJO-UHFFFAOYSA-N
XLogP2.08
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole (CID 121340955) is 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole is C1=CCC(N2C=NC3C=CC=CC32)C=C1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole?
The InChIKey is ASFAWFQCXMUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h1-6,8-13H,7H2.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole?
1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole has a molecular weight of 198.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 121340955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).