2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole

C15H22N2 — CID 70856834

IUPAC2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole
SMILESCC1=CC2C(CC1)NC(C1=CC=CCC1)N2C
InChIInChI=1S/C15H22N2/c1-11-8-9-13-14(10-11)17(2)15(16-13)12-6-4-3-5-7-12/h3-4,6,10,13-16H,5,7-9H2,1-2H3
InChIKeyJGOFNVVNLYCETF-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.60
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole

2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole (PubChem CID 70856834) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole
PubChem CID70856834
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole
SMILESCC1=CC2C(CC1)NC(C1=CC=CCC1)N2C
InChIInChI=1S/C15H22N2/c1-11-8-9-13-14(10-11)17(2)15(16-13)12-6-4-3-5-7-12/h3-4,6,10,13-16H,5,7-9H2,1-2H3
InChIKeyJGOFNVVNLYCETF-UHFFFAOYSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole (CID 70856834) is 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole is CC1=CC2C(CC1)NC(C1=CC=CCC1)N2C.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole?
The InChIKey is JGOFNVVNLYCETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-8-9-13-14(10-11)17(2)15(16-13)12-6-4-3-5-7-12/h3-4,6,10,13-16H,5,7-9H2,1-2H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole?
2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole has a molecular weight of 230.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-3,5-dimethyl-1,2,3a,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 70856834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).