2-benzylidene-3-pyridin-3-ylcyclohexan-1-one

C18H17NO — CID 68642932

IUPAC2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
SMILESO=C1CCCC(c2cccnc2)C1=Cc1ccccc1
InChIInChI=1S/C18H17NO/c20-18-10-4-9-16(15-8-5-11-19-13-15)17(18)12-14-6-2-1-3-7-14/h1-3,5-8,11-13,16H,4,9-10H2
InChIKeyYTVNFKJOVZCDIN-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.00
Rot. Bonds2

About 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one

2-benzylidene-3-pyridin-3-ylcyclohexan-1-one (PubChem CID 68642932) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
PubChem CID68642932
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name2-benzylidene-3-pyridin-3-ylcyclohexan-1-one
SMILESO=C1CCCC(c2cccnc2)C1=Cc1ccccc1
InChIInChI=1S/C18H17NO/c20-18-10-4-9-16(15-8-5-11-19-13-15)17(18)12-14-6-2-1-3-7-14/h1-3,5-8,11-13,16H,4,9-10H2
InChIKeyYTVNFKJOVZCDIN-UHFFFAOYSA-N
XLogP4.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one?
The IUPAC name of 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one (CID 68642932) is 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one?
The canonical SMILES for 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one is O=C1CCCC(c2cccnc2)C1=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one?
The InChIKey is YTVNFKJOVZCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c20-18-10-4-9-16(15-8-5-11-19-13-15)17(18)12-14-6-2-1-3-7-14/h1-3,5-8,11-13,16H,4,9-10H2.
What are the key properties of 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one?
2-benzylidene-3-pyridin-3-ylcyclohexan-1-one has a molecular weight of 263.34 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-pyridin-3-ylcyclohexan-1-one is sourced from PubChem (CID 68642932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).