(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one

C16H13NO — CID 162664345

IUPAC(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one
SMILESO=C1C=CCC/C1=C\c1cnc2ccccc2c1
InChIInChI=1S/C16H13NO/c18-16-8-4-2-6-14(16)10-12-9-13-5-1-3-7-15(13)17-11-12/h1,3-5,7-11H,2,6H2/b14-10+
InChIKeyCSNYPVGXSALRAZ-GXDHUFHOSA-N
MW235.29 g/mol
LogP3.54
Rot. Bonds1

About (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one

(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one (PubChem CID 162664345) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one
PubChem CID162664345
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one
SMILESO=C1C=CCC/C1=C\c1cnc2ccccc2c1
InChIInChI=1S/C16H13NO/c18-16-8-4-2-6-14(16)10-12-9-13-5-1-3-7-15(13)17-11-12/h1,3-5,7-11H,2,6H2/b14-10+
InChIKeyCSNYPVGXSALRAZ-GXDHUFHOSA-N
XLogP3.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.54
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 (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one?
The IUPAC name of (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one (CID 162664345) is (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one.
What is the SMILES notation for (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one?
The canonical SMILES for (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one is O=C1C=CCC/C1=C\c1cnc2ccccc2c1.
What is the InChIKey of (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one?
The InChIKey is CSNYPVGXSALRAZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO/c18-16-8-4-2-6-14(16)10-12-9-13-5-1-3-7-15(13)17-11-12/h1,3-5,7-11H,2,6H2/b14-10+.
What are the key properties of (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one?
(6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one has a molecular weight of 235.29 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(quinolin-3-ylmethylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 162664345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).