2-(1-phenylpentylidene)propanedinitrile

C14H14N2 — CID 3597720

IUPAC2-(1-phenylpentylidene)propanedinitrile
SMILESCCCCC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H14N2/c1-2-3-9-14(13(10-15)11-16)12-7-5-4-6-8-12/h4-8H,2-3,9H2,1H3
InChIKeyXWDDIXZWQFVTCI-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.68
Rot. Bonds4

About 2-(1-phenylpentylidene)propanedinitrile

2-(1-phenylpentylidene)propanedinitrile (PubChem CID 3597720) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(1-phenylpentylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-phenylpentylidene)propanedinitrile
PubChem CID3597720
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-(1-phenylpentylidene)propanedinitrile
SMILESCCCCC(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C14H14N2/c1-2-3-9-14(13(10-15)11-16)12-7-5-4-6-8-12/h4-8H,2-3,9H2,1H3
InChIKeyXWDDIXZWQFVTCI-UHFFFAOYSA-N
XLogP3.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.68
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

(Z)-2-butyl-3-phenylhept-2-enenitrile
CID 164676180
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
(Z)-3-phenyl-2-propylhex-2-enenitrile
CID 101359460
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
10-phenyloctadec-9-en-9-amine
CID 140615449
[(E)-hept-2-en-3-yl]benzene
CID 14568345
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
ethane;1-phenylpentan-1-one
CID 143728184
[(E)-4-fluorotetradec-3-en-3-yl]benzene
CID 102385844
2-(2-deuterio-1-phenylethylidene)propanedinitrile
CID 10797212

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpentylidene)propanedinitrile?
The IUPAC name of 2-(1-phenylpentylidene)propanedinitrile (CID 3597720) is 2-(1-phenylpentylidene)propanedinitrile.
What is the SMILES notation for 2-(1-phenylpentylidene)propanedinitrile?
The canonical SMILES for 2-(1-phenylpentylidene)propanedinitrile is CCCCC(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-(1-phenylpentylidene)propanedinitrile?
The InChIKey is XWDDIXZWQFVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-2-3-9-14(13(10-15)11-16)12-7-5-4-6-8-12/h4-8H,2-3,9H2,1H3.
What are the key properties of 2-(1-phenylpentylidene)propanedinitrile?
2-(1-phenylpentylidene)propanedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpentylidene)propanedinitrile is sourced from PubChem (CID 3597720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).