2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile

C11H8N2 — CID 15739128

IUPAC2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CC1=CC=CC=CC1
InChIInChI=1S/C11H8N2/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7H,6H2
InChIKeySVNGSEGRACSWFF-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.40
Rot. Bonds1

About 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile

2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile (PubChem CID 15739128) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile
PubChem CID15739128
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=CC1=CC=CC=CC1
InChIInChI=1S/C11H8N2/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7H,6H2
InChIKeySVNGSEGRACSWFF-UHFFFAOYSA-N
XLogP2.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.40
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-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile (CID 15739128) is 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile is N#CC(C#N)=CC1=CC=CC=CC1.
What is the InChIKey of 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile?
The InChIKey is SVNGSEGRACSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7H,6H2.
What are the key properties of 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile?
2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile has a molecular weight of 168.20 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohepta-1,3,5-trien-1-ylmethylidene)propanedinitrile is sourced from PubChem (CID 15739128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).