2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile

C16H12N2 — CID 143467248

IUPAC2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C16H12N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-5,7-10H,2,6H2
InChIKeyKRPSCNDDYQLGLK-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.76
Rot. Bonds2

About 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile

2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile (PubChem CID 143467248) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
PubChem CID143467248
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C16H12N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-5,7-10H,2,6H2
InChIKeyKRPSCNDDYQLGLK-UHFFFAOYSA-N
XLogP3.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-N-methyl-1-phenylmethanimine
CID 142890408
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
CID 155066506
N'-(C-cyclohexa-1,5-dien-1-yl-N-methylcarbonimidoyl)benzenecarboximidamide
CID 145365910
(1Z)-1-cyclohexa-1,5-dien-1-yl-3-phenylbuta-1,3-dien-1-amine
CID 144995252
1-[(E)-2-cyclohexa-1,5-dien-1-yl-2-phenylethenyl]-4-[4-(2,2-diphenylethenyl)phenyl]benzene
CID 140884240
anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
CID 126606855
(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
CID 145403765
1-phenylethenoxysulfanyl cyclohexa-1,5-diene-1-carboxylate
CID 167309998
carbanide;cyclohexa-1,5-dien-1-yl(phenyl)methanone;yttrium
CID 176944216
(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile (CID 143467248) is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile is N#CC(C#N)=C(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile?
The InChIKey is KRPSCNDDYQLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c17-11-15(12-18)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-5,7-10H,2,6H2.
What are the key properties of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile?
2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile has a molecular weight of 232.29 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methylidene]propanedinitrile is sourced from PubChem (CID 143467248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).