2-hept-2-enylidenepropanedinitrile

C10H12N2 — CID 134686838

IUPAC2-hept-2-enylidenepropanedinitrile
SMILESCCCCC=CC=C(C#N)C#N
InChIInChI=1S/C10H12N2/c1-2-3-4-5-6-7-10(8-11)9-12/h5-7H,2-4H2,1H3
InChIKeyRIYMWHHXZYOOLC-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.71
Rot. Bonds4

About 2-hept-2-enylidenepropanedinitrile

2-hept-2-enylidenepropanedinitrile (PubChem CID 134686838) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-hept-2-enylidenepropanedinitrile.

Molecular Properties

Compound Name2-hept-2-enylidenepropanedinitrile
PubChem CID134686838
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-hept-2-enylidenepropanedinitrile
SMILESCCCCC=CC=C(C#N)C#N
InChIInChI=1S/C10H12N2/c1-2-3-4-5-6-7-10(8-11)9-12/h5-7H,2-4H2,1H3
InChIKeyRIYMWHHXZYOOLC-UHFFFAOYSA-N
XLogP2.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-2-enylidenepropanedinitrile?
The IUPAC name of 2-hept-2-enylidenepropanedinitrile (CID 134686838) is 2-hept-2-enylidenepropanedinitrile.
What is the SMILES notation for 2-hept-2-enylidenepropanedinitrile?
The canonical SMILES for 2-hept-2-enylidenepropanedinitrile is CCCCC=CC=C(C#N)C#N.
What is the InChIKey of 2-hept-2-enylidenepropanedinitrile?
The InChIKey is RIYMWHHXZYOOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-3-4-5-6-7-10(8-11)9-12/h5-7H,2-4H2,1H3.
What are the key properties of 2-hept-2-enylidenepropanedinitrile?
2-hept-2-enylidenepropanedinitrile has a molecular weight of 160.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-2-enylidenepropanedinitrile is sourced from PubChem (CID 134686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).