(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile

C14H13NO — CID 101481255

IUPAC(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
SMILESC=C(C#N)C/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C14H13NO/c1-11(10-15)8-14(12(2)16)9-13-6-4-3-5-7-13/h3-7,9H,1,8H2,2H3/b14-9-
InChIKeyJNBHVPYOOYPAOM-ZROIWOOFSA-N
MW211.26 g/mol
LogP3.13
Rot. Bonds4

About (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile

(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile (PubChem CID 101481255) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
PubChem CID101481255
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile
SMILESC=C(C#N)C/C(=C/c1ccccc1)C(C)=O
InChIInChI=1S/C14H13NO/c1-11(10-15)8-14(12(2)16)9-13-6-4-3-5-7-13/h3-7,9H,1,8H2,2H3/b14-9-
InChIKeyJNBHVPYOOYPAOM-ZROIWOOFSA-N
XLogP3.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
CID 11277103
3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
CID 150479979
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
CID 78648562
cyano 2-benzylidene-5-methylhexanoate
CID 57081688
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(2Z)-2-benzylidene-3-methylidenebutanedinitrile
CID 88843366
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
2-benzylidene-4-methylpent-3-enenitrile
CID 71357949

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile?
The IUPAC name of (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile (CID 101481255) is (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile.
What is the SMILES notation for (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile?
The canonical SMILES for (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile is C=C(C#N)C/C(=C/c1ccccc1)C(C)=O.
What is the InChIKey of (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile?
The InChIKey is JNBHVPYOOYPAOM-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H13NO/c1-11(10-15)8-14(12(2)16)9-13-6-4-3-5-7-13/h3-7,9H,1,8H2,2H3/b14-9-.
What are the key properties of (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile?
(4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile has a molecular weight of 211.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-methylidene-5-oxohexanenitrile is sourced from PubChem (CID 101481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).