2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile

C14H14N2 — CID 19101028

IUPAC2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
SMILESCC(C)Cc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2/c1-11(2)7-12-3-5-13(6-4-12)8-14(9-15)10-16/h3-6,8,11H,7H2,1-2H3
InChIKeyQKGDFRFAPCRSRV-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.32
Rot. Bonds3

About 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile

2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile (PubChem CID 19101028) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
PubChem CID19101028
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
SMILESCC(C)Cc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C14H14N2/c1-11(2)7-12-3-5-13(6-4-12)8-14(9-15)10-16/h3-6,8,11H,7H2,1-2H3
InChIKeyQKGDFRFAPCRSRV-UHFFFAOYSA-N
XLogP3.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile (CID 19101028) is 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile is CC(C)Cc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile?
The InChIKey is QKGDFRFAPCRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-11(2)7-12-3-5-13(6-4-12)8-14(9-15)10-16/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile?
2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 19101028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).