3-[(2-oxocyclohexylidene)methyl]benzonitrile

C14H13NO — CID 69381187

IUPAC3-[(2-oxocyclohexylidene)methyl]benzonitrile
SMILESN#Cc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C14H13NO/c15-10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16/h3-5,8-9H,1-2,6-7H2
InChIKeyXQNMDUINMLPNSM-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.08
Rot. Bonds1

About 3-[(2-oxocyclohexylidene)methyl]benzonitrile

3-[(2-oxocyclohexylidene)methyl]benzonitrile (PubChem CID 69381187) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(2-oxocyclohexylidene)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxocyclohexylidene)methyl]benzonitrile
PubChem CID69381187
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name3-[(2-oxocyclohexylidene)methyl]benzonitrile
SMILESN#Cc1cccc(C=C2CCCCC2=O)c1
InChIInChI=1S/C14H13NO/c15-10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16/h3-5,8-9H,1-2,6-7H2
InChIKeyXQNMDUINMLPNSM-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.08
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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Related Compounds

(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
CID 68642997
2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642665
(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642663
3-[(E)-[(5Z)-5-[(3-cyanophenyl)methylidene]-1-(cyclopropylmethyl)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 52800122
2-[(3-butoxyphenyl)methylidene]cyclohexan-1-one
CID 68643107
3-deuteriocarbonylbenzonitrile
CID 11062427
3-(fluoren-9-ylidenemethyl)benzonitrile
CID 86158959
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
CID 6444629
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxocyclohexylidene)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxocyclohexylidene)methyl]benzonitrile (CID 69381187) is 3-[(2-oxocyclohexylidene)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxocyclohexylidene)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxocyclohexylidene)methyl]benzonitrile is N#Cc1cccc(C=C2CCCCC2=O)c1.
What is the InChIKey of 3-[(2-oxocyclohexylidene)methyl]benzonitrile?
The InChIKey is XQNMDUINMLPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c15-10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 3-[(2-oxocyclohexylidene)methyl]benzonitrile?
3-[(2-oxocyclohexylidene)methyl]benzonitrile has a molecular weight of 211.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxocyclohexylidene)methyl]benzonitrile is sourced from PubChem (CID 69381187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).