hepta-2,4-dienenitrile

C7H9N — CID 57132524

IUPAChepta-2,4-dienenitrile
SMILESCCC=CC=CC#N
InChIInChI=1S/C7H9N/c1-2-3-4-5-6-7-8/h3-6H,2H2,1H3
InChIKeyPBPGHFJYCOSVGW-UHFFFAOYSA-N
MW107.16 g/mol
LogP2.03
Rot. Bonds2

About hepta-2,4-dienenitrile

hepta-2,4-dienenitrile (PubChem CID 57132524) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is hepta-2,4-dienenitrile.

Molecular Properties

Compound Namehepta-2,4-dienenitrile
PubChem CID57132524
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Namehepta-2,4-dienenitrile
SMILESCCC=CC=CC#N
InChIInChI=1S/C7H9N/c1-2-3-4-5-6-7-8/h3-6H,2H2,1H3
InChIKeyPBPGHFJYCOSVGW-UHFFFAOYSA-N
XLogP2.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 hepta-2,4-dienenitrile?
The IUPAC name of hepta-2,4-dienenitrile (CID 57132524) is hepta-2,4-dienenitrile.
What is the SMILES notation for hepta-2,4-dienenitrile?
The canonical SMILES for hepta-2,4-dienenitrile is CCC=CC=CC#N.
What is the InChIKey of hepta-2,4-dienenitrile?
The InChIKey is PBPGHFJYCOSVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-3-4-5-6-7-8/h3-6H,2H2,1H3.
What are the key properties of hepta-2,4-dienenitrile?
hepta-2,4-dienenitrile has a molecular weight of 107.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4-dienenitrile is sourced from PubChem (CID 57132524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).