3-azulen-1-ylcyclohex-2-en-1-one

C16H14O — CID 11368043

IUPAC3-azulen-1-ylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc3cccccc2-3)CCC1
InChIInChI=1S/C16H14O/c17-14-7-4-6-13(11-14)16-10-9-12-5-2-1-3-8-15(12)16/h1-3,5,8-11H,4,6-7H2
InChIKeyWXGPRDJOOCZDHA-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.93
Rot. Bonds1

About 3-azulen-1-ylcyclohex-2-en-1-one

3-azulen-1-ylcyclohex-2-en-1-one (PubChem CID 11368043) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-azulen-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-azulen-1-ylcyclohex-2-en-1-one
PubChem CID11368043
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name3-azulen-1-ylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc3cccccc2-3)CCC1
InChIInChI=1S/C16H14O/c17-14-7-4-6-13(11-14)16-10-9-12-5-2-1-3-8-15(12)16/h1-3,5,8-11H,4,6-7H2
InChIKeyWXGPRDJOOCZDHA-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylphenyl)cyclohex-2-en-1-one
CID 53254684
3-(2-chlorophenyl)cyclohept-2-en-1-one
CID 107382715
3-(2-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 86216914
3-(2-chlorophenyl)cyclopent-2-en-1-one
CID 39238684
1-(2-phenylphenyl)cycloheptene
CID 71332036
3-(2,4-dimethylphenyl)cyclohept-2-en-1-one
CID 107382852
3-(3-aminophenyl)cyclohex-2-en-1-one
CID 82647397
4-[4-(3-oxocyclohexen-1-yl)phenyl]benzonitrile
CID 102024731
methyl N-[2-(3-oxocyclohexen-1-yl)phenyl]-N-(thiiran-2-yl)carbamate
CID 101461968
3-(2-fluoro-3-methoxyphenyl)cyclohept-2-en-1-one
CID 107383000
1-azulen-1-ylazulene;prop-2-enoic acid
CID 175754625
1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione
CID 14870002

Frequently Asked Questions

What is the IUPAC name of 3-azulen-1-ylcyclohex-2-en-1-one?
The IUPAC name of 3-azulen-1-ylcyclohex-2-en-1-one (CID 11368043) is 3-azulen-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-azulen-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-azulen-1-ylcyclohex-2-en-1-one is O=C1C=C(c2ccc3cccccc2-3)CCC1.
What is the InChIKey of 3-azulen-1-ylcyclohex-2-en-1-one?
The InChIKey is WXGPRDJOOCZDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O/c17-14-7-4-6-13(11-14)16-10-9-12-5-2-1-3-8-15(12)16/h1-3,5,8-11H,4,6-7H2.
What are the key properties of 3-azulen-1-ylcyclohex-2-en-1-one?
3-azulen-1-ylcyclohex-2-en-1-one has a molecular weight of 222.29 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azulen-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11368043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).