2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole

C14H18N2 — CID 71018230

IUPAC2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCN1C(C2=CC=CCC2)=NC2C=CCCC21
InChIInChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,5,7,9,12-13H,4,6,8,10H2,1H3
InChIKeyJMUQKINQHAJNCN-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.69
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole

2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 71018230) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID71018230
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCN1C(C2=CC=CCC2)=NC2C=CCCC21
InChIInChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,5,7,9,12-13H,4,6,8,10H2,1H3
InChIKeyJMUQKINQHAJNCN-UHFFFAOYSA-N
XLogP2.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.69
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 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole (CID 71018230) is 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole is CN1C(C2=CC=CCC2)=NC2C=CCCC21.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is JMUQKINQHAJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-3,5,7,9,12-13H,4,6,8,10H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
2-cyclohexa-1,3-dien-1-yl-3-methyl-3a,4,5,7a-tetrahydrobenzimidazole has a molecular weight of 214.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 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-methyl-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 71018230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).