4-methylidenepent-2-enedinitrile

C6H4N2 — CID 54230746

IUPAC4-methylidenepent-2-enedinitrile
SMILESC=C(C#N)C=CC#N
InChIInChI=1S/C6H4N2/c1-6(5-8)3-2-4-7/h2-3H,1H2
InChIKeyQJBVMPPHCLJUSE-UHFFFAOYSA-N
MW104.11 g/mol
LogP1.15
Rot. Bonds1

About 4-methylidenepent-2-enedinitrile

4-methylidenepent-2-enedinitrile (PubChem CID 54230746) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 4-methylidenepent-2-enedinitrile.

Molecular Properties

Compound Name4-methylidenepent-2-enedinitrile
PubChem CID54230746
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name4-methylidenepent-2-enedinitrile
SMILESC=C(C#N)C=CC#N
InChIInChI=1S/C6H4N2/c1-6(5-8)3-2-4-7/h2-3H,1H2
InChIKeyQJBVMPPHCLJUSE-UHFFFAOYSA-N
XLogP1.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylidenepent-2-enedinitrile?
The IUPAC name of 4-methylidenepent-2-enedinitrile (CID 54230746) is 4-methylidenepent-2-enedinitrile.
What is the SMILES notation for 4-methylidenepent-2-enedinitrile?
The canonical SMILES for 4-methylidenepent-2-enedinitrile is C=C(C#N)C=CC#N.
What is the InChIKey of 4-methylidenepent-2-enedinitrile?
The InChIKey is QJBVMPPHCLJUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-6(5-8)3-2-4-7/h2-3H,1H2.
What are the key properties of 4-methylidenepent-2-enedinitrile?
4-methylidenepent-2-enedinitrile has a molecular weight of 104.11 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenepent-2-enedinitrile is sourced from PubChem (CID 54230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).