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

C14H18N2 — CID 70856815

IUPAC1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=NC2CCC=CC2N1C1C=CC=CC1
InChIInChI=1S/C14H18N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h2-4,6-7,10,12-14H,5,8-9H2,1H3
InChIKeyLEVAKBXEDVOMFI-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.69
Rot. Bonds1

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

1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 70856815) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID70856815
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=NC2CCC=CC2N1C1C=CC=CC1
InChIInChI=1S/C14H18N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h2-4,6-7,10,12-14H,5,8-9H2,1H3
InChIKeyLEVAKBXEDVOMFI-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 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole (CID 70856815) is 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole is CC1=NC2CCC=CC2N1C1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is LEVAKBXEDVOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h2-4,6-7,10,12-14H,5,8-9H2,1H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole?
1-cyclohexa-2,4-dien-1-yl-2-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 1-cyclohexa-2,4-dien-1-yl-2-methyl-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 70856815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).