3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one

C14H16N2O — CID 143122601

IUPAC3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one
SMILESCC1=CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C14H16N2O/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-6,11H,7-9H2,1H3,(H,15,17)
InChIKeyTYJLVDGEJHQQQC-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one

3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one (PubChem CID 143122601) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one
PubChem CID143122601
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one
SMILESCC1=CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C14H16N2O/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-6,11H,7-9H2,1H3,(H,15,17)
InChIKeyTYJLVDGEJHQQQC-UHFFFAOYSA-N
XLogP3.00
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 139765668
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
3-(4-aminocyclohexyl)-1H-benzimidazol-2-one
CID 23092402
3-[1-[(2-methylcyclopropyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968394
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3812080
3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431748
3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55433025
3-[1-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 59322996
3-[1-(1,2-dihydropyridin-2-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 173295713
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-[1-[3-[ethyl(methyl)amino]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968531

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one (CID 143122601) is 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one is CC1=CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one?
The InChIKey is TYJLVDGEJHQQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-6,11H,7-9H2,1H3,(H,15,17).
What are the key properties of 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one?
3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one has a molecular weight of 228.30 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohex-3-en-1-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 143122601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).