4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one

C12H16N2O — CID 83261739

IUPAC4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one
SMILESCCn1ccnc1CC1=CCC(=O)CC1
InChIInChI=1S/C12H16N2O/c1-2-14-8-7-13-12(14)9-10-3-5-11(15)6-4-10/h3,7-8H,2,4-6,9H2,1H3
InChIKeyLIPXIFLTNLPSKA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.12
Rot. Bonds3

About 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one

4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one (PubChem CID 83261739) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one
PubChem CID83261739
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one
SMILESCCn1ccnc1CC1=CCC(=O)CC1
InChIInChI=1S/C12H16N2O/c1-2-14-8-7-13-12(14)9-10-3-5-11(15)6-4-10/h3,7-8H,2,4-6,9H2,1H3
InChIKeyLIPXIFLTNLPSKA-UHFFFAOYSA-N
XLogP2.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-ethylimidazol-2-yl)methyl]-3-methylcyclopentan-1-one
CID 116538582
5-[(1-ethylimidazol-2-yl)methyl]-2,3-dihydroinden-1-one
CID 114080985
1-ethyl-2-(iodomethyl)imidazole
CID 64786618
5-[(1-ethylimidazol-2-yl)methyl]furan-2-carbaldehyde
CID 106886538
1-[4-[(1-ethylimidazol-2-yl)methyl]phenyl]-N-methylmethanamine
CID 79738325
2-[(1-ethylimidazol-2-yl)methyl]pyridin-3-ol
CID 83129951
4-chloro-6-[(1-ethylimidazol-2-yl)methyl]-2-methylpyrimidine
CID 79738348
1-ethyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
CID 62406588
2-butyl-1-ethylimidazole;hydrochloride
CID 173083631
4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one
CID 83262279
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyridin-2-one
CID 115616696
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]ethanamine
CID 79738825

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one (CID 83261739) is 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one is CCn1ccnc1CC1=CCC(=O)CC1.
What is the InChIKey of 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The InChIKey is LIPXIFLTNLPSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-14-8-7-13-12(14)9-10-3-5-11(15)6-4-10/h3,7-8H,2,4-6,9H2,1H3.
What are the key properties of 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one?
4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83261739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).