3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole

C14H20N2 — CID 71018226

IUPAC3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=NC2C=CCCC2N1C1=CCCCC1
InChIInChI=1S/C14H20N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h5,7,9,13-14H,2-4,6,8,10H2,1H3
InChIKeyOXTVMOMOXZEYIA-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.27
Rot. Bonds1

About 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole

3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 71018226) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID71018226
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=NC2C=CCCC2N1C1=CCCCC1
InChIInChI=1S/C14H20N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h5,7,9,13-14H,2-4,6,8,10H2,1H3
InChIKeyOXTVMOMOXZEYIA-UHFFFAOYSA-N
XLogP3.27
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole (CID 71018226) is 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole is CC1=NC2C=CCCC2N1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is OXTVMOMOXZEYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h5,7,9,13-14H,2-4,6,8,10H2,1H3.
What are the key properties of 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole has a molecular weight of 216.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 71018226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).