2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile

C14H12N2 — CID 102042134

IUPAC2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
SMILESCCC(/C=C/c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C14H12N2/c1-2-13(14(10-15)11-16)9-8-12-6-4-3-5-7-12/h3-9H,2H2,1H3/b9-8+
InChIKeyXKQMWXCWZDLGFD-CMDGGOBGSA-N
MW208.26 g/mol
LogP3.45
Rot. Bonds3

About 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile

2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile (PubChem CID 102042134) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
PubChem CID102042134
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC Name2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
SMILESCCC(/C=C/c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C14H12N2/c1-2-13(14(10-15)11-16)9-8-12-6-4-3-5-7-12/h3-9H,2H2,1H3/b9-8+
InChIKeyXKQMWXCWZDLGFD-CMDGGOBGSA-N
XLogP3.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-(4-methoxyphenyl)pent-1-en-3-ylidene]propanedinitrile
CID 139080239
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
CID 87526771
2-(1-phenylpent-1-en-3-ylidene)octanoic acid
CID 87704389
5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
CID 57196358
ethanol;3-phenylprop-2-enoic acid
CID 158830805
ethyl (NE)-N-[(E)-1-cyano-3-phenylprop-2-enylidene]carbamate
CID 134881235
[(Z)-4-(2-phenylethenyl)-3-propylhept-3-en-1-ynyl]benzene
CID 11029415
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-trimethylsilane
CID 10036853
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
CID 167178537
3-methylidenehexa-1,5-dienylbenzene
CID 91462771

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile (CID 102042134) is 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile is CCC(/C=C/c1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile?
The InChIKey is XKQMWXCWZDLGFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H12N2/c1-2-13(14(10-15)11-16)9-8-12-6-4-3-5-7-12/h3-9H,2H2,1H3/b9-8+.
What are the key properties of 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile?
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile has a molecular weight of 208.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile is sourced from PubChem (CID 102042134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).