2-hexylidenepropanedinitrile

C9H12N2 — CID 11423679

IUPAC2-hexylidenepropanedinitrile
SMILESCCCCCC=C(C#N)C#N
InChIInChI=1S/C9H12N2/c1-2-3-4-5-6-9(7-10)8-11/h6H,2-5H2,1H3
InChIKeyGCBPGFSHSNTUMO-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.54
Rot. Bonds4

About 2-hexylidenepropanedinitrile

2-hexylidenepropanedinitrile (PubChem CID 11423679) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-hexylidenepropanedinitrile.

Molecular Properties

Compound Name2-hexylidenepropanedinitrile
PubChem CID11423679
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-hexylidenepropanedinitrile
SMILESCCCCCC=C(C#N)C#N
InChIInChI=1S/C9H12N2/c1-2-3-4-5-6-9(7-10)8-11/h6H,2-5H2,1H3
InChIKeyGCBPGFSHSNTUMO-UHFFFAOYSA-N
XLogP2.54
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexylidenepropanedinitrile?
The IUPAC name of 2-hexylidenepropanedinitrile (CID 11423679) is 2-hexylidenepropanedinitrile.
What is the SMILES notation for 2-hexylidenepropanedinitrile?
The canonical SMILES for 2-hexylidenepropanedinitrile is CCCCCC=C(C#N)C#N.
What is the InChIKey of 2-hexylidenepropanedinitrile?
The InChIKey is GCBPGFSHSNTUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-3-4-5-6-9(7-10)8-11/h6H,2-5H2,1H3.
What are the key properties of 2-hexylidenepropanedinitrile?
2-hexylidenepropanedinitrile has a molecular weight of 148.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylidenepropanedinitrile is sourced from PubChem (CID 11423679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).