hexanedinitrile;prop-2-enenitrile

C9H11N3 — CID 87997961

IUPAChexanedinitrile;prop-2-enenitrile
SMILESC=CC#N.N#CCCCCC#N
InChIInChI=1S/C6H8N2.C3H3N/c7-5-3-1-2-4-6-8;1-2-3-4/h1-4H2;2H,1H2
InChIKeyUVJUSGDDLXALCB-UHFFFAOYSA-N
MW161.21 g/mol
LogP2.29
Rot. Bonds3

About hexanedinitrile;prop-2-enenitrile

hexanedinitrile;prop-2-enenitrile (PubChem CID 87997961) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is hexanedinitrile;prop-2-enenitrile.

Molecular Properties

Compound Namehexanedinitrile;prop-2-enenitrile
PubChem CID87997961
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Namehexanedinitrile;prop-2-enenitrile
SMILESC=CC#N.N#CCCCCC#N
InChIInChI=1S/C6H8N2.C3H3N/c7-5-3-1-2-4-6-8;1-2-3-4/h1-4H2;2H,1H2
InChIKeyUVJUSGDDLXALCB-UHFFFAOYSA-N
XLogP2.29
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexanedinitrile;prop-2-enenitrile?
The IUPAC name of hexanedinitrile;prop-2-enenitrile (CID 87997961) is hexanedinitrile;prop-2-enenitrile.
What is the SMILES notation for hexanedinitrile;prop-2-enenitrile?
The canonical SMILES for hexanedinitrile;prop-2-enenitrile is C=CC#N.N#CCCCCC#N.
What is the InChIKey of hexanedinitrile;prop-2-enenitrile?
The InChIKey is UVJUSGDDLXALCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C3H3N/c7-5-3-1-2-4-6-8;1-2-3-4/h1-4H2;2H,1H2.
What are the key properties of hexanedinitrile;prop-2-enenitrile?
hexanedinitrile;prop-2-enenitrile has a molecular weight of 161.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedinitrile;prop-2-enenitrile is sourced from PubChem (CID 87997961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).