hexa-3,5-dienenitrile

C6H7N — CID 54003766

IUPAChexa-3,5-dienenitrile
SMILESC=CC=CCC#N
InChIInChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-4H,1,5H2
InChIKeyKNKPPAZPFNLDGM-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.64
Rot. Bonds2

About hexa-3,5-dienenitrile

hexa-3,5-dienenitrile (PubChem CID 54003766) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is hexa-3,5-dienenitrile.

Molecular Properties

Compound Namehexa-3,5-dienenitrile
PubChem CID54003766
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Namehexa-3,5-dienenitrile
SMILESC=CC=CCC#N
InChIInChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-4H,1,5H2
InChIKeyKNKPPAZPFNLDGM-UHFFFAOYSA-N
XLogP1.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-3,5-dienenitrile?
The IUPAC name of hexa-3,5-dienenitrile (CID 54003766) is hexa-3,5-dienenitrile.
What is the SMILES notation for hexa-3,5-dienenitrile?
The canonical SMILES for hexa-3,5-dienenitrile is C=CC=CCC#N.
What is the InChIKey of hexa-3,5-dienenitrile?
The InChIKey is KNKPPAZPFNLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-4H,1,5H2.
What are the key properties of hexa-3,5-dienenitrile?
hexa-3,5-dienenitrile has a molecular weight of 93.13 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-3,5-dienenitrile is sourced from PubChem (CID 54003766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).