2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

C12H10N2 — CID 101223671

IUPAC2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESCC1=CC=CC=C(C)C1=C(C#N)C#N
InChIInChI=1S/C12H10N2/c1-9-5-3-4-6-10(2)12(9)11(7-13)8-14/h3-6H,1-2H3
InChIKeyLZDWQSJJVROEFK-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.79
Rot. Bonds

About 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (PubChem CID 101223671) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
PubChem CID101223671
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESCC1=CC=CC=C(C)C1=C(C#N)C#N
InChIInChI=1S/C12H10N2/c1-9-5-3-4-6-10(2)12(9)11(7-13)8-14/h3-6H,1-2H3
InChIKeyLZDWQSJJVROEFK-UHFFFAOYSA-N
XLogP2.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (CID 101223671) is 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is CC1=CC=CC=C(C)C1=C(C#N)C#N.
What is the InChIKey of 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The InChIKey is LZDWQSJJVROEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-9-5-3-4-6-10(2)12(9)11(7-13)8-14/h3-6H,1-2H3.
What are the key properties of 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile has a molecular weight of 182.23 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is sourced from PubChem (CID 101223671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).