2-(3-phenylheptan-2-ylidene)propanedinitrile

C16H18N2 — CID 101138980

IUPAC2-(3-phenylheptan-2-ylidene)propanedinitrile
SMILESCCCCC(C(C)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C16H18N2/c1-3-4-10-16(13(2)15(11-17)12-18)14-8-6-5-7-9-14/h5-9,16H,3-4,10H2,1-2H3
InChIKeyPXBGYFXNXMNCJY-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.32
Rot. Bonds5

About 2-(3-phenylheptan-2-ylidene)propanedinitrile

2-(3-phenylheptan-2-ylidene)propanedinitrile (PubChem CID 101138980) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(3-phenylheptan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-phenylheptan-2-ylidene)propanedinitrile
PubChem CID101138980
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2-(3-phenylheptan-2-ylidene)propanedinitrile
SMILESCCCCC(C(C)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C16H18N2/c1-3-4-10-16(13(2)15(11-17)12-18)14-8-6-5-7-9-14/h5-9,16H,3-4,10H2,1-2H3
InChIKeyPXBGYFXNXMNCJY-UHFFFAOYSA-N
XLogP4.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluorohept-1-en-3-ylbenzene
CID 102089822
(1S)-1-phenylpentan-1-ol
CID 6992754
10-phenyltetradecan-5-ylbenzene
CID 22891787
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
ethane;pentan-2-one;3-phenylheptan-2-one
CID 143360194
butan-2-one;N-methyl-2-phenylhexanamide
CID 143353676
ethane;pentan-2-one;2-phenylhexanamide
CID 143363215
2-phenylheptanamide
CID 67221214
heptan-3-ylbenzene;methane
CID 159006232
2-(4-phenylhexan-3-ylidene)propanedinitrile
CID 101138983
heptyl 2-phenylhexanoate
CID 67351180
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylheptan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-phenylheptan-2-ylidene)propanedinitrile (CID 101138980) is 2-(3-phenylheptan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-phenylheptan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-phenylheptan-2-ylidene)propanedinitrile is CCCCC(C(C)=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-(3-phenylheptan-2-ylidene)propanedinitrile?
The InChIKey is PXBGYFXNXMNCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-3-4-10-16(13(2)15(11-17)12-18)14-8-6-5-7-9-14/h5-9,16H,3-4,10H2,1-2H3.
What are the key properties of 2-(3-phenylheptan-2-ylidene)propanedinitrile?
2-(3-phenylheptan-2-ylidene)propanedinitrile has a molecular weight of 238.33 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylheptan-2-ylidene)propanedinitrile is sourced from PubChem (CID 101138980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).