3-methylidenecyclohexa-1,4-diene-1-carbonitrile

C8H6N+ — CID 136913955

IUPAC3-methylidenecyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/[C+]=C1\C=CCC(C#N)=C1
InChIInChI=1S/C8H6N/c1-7-3-2-4-8(5-7)6-9/h1-3,5H,4H2/q+1
InChIKeyRGUSEZHXQGUNBA-UHFFFAOYSA-N
MW116.14 g/mol
LogP1.76
Rot. Bonds

About 3-methylidenecyclohexa-1,4-diene-1-carbonitrile

3-methylidenecyclohexa-1,4-diene-1-carbonitrile (PubChem CID 136913955) has the molecular formula C8H6N+ and a molecular weight of 116.14 g/mol. Its IUPAC name is 3-methylidenecyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3-methylidenecyclohexa-1,4-diene-1-carbonitrile
PubChem CID136913955
Molecular FormulaC8H6N+
Molecular Weight116.14 g/mol
Exact Mass116.05
IUPAC Name3-methylidenecyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/[C+]=C1\C=CCC(C#N)=C1
InChIInChI=1S/C8H6N/c1-7-3-2-4-8(5-7)6-9/h1-3,5H,4H2/q+1
InChIKeyRGUSEZHXQGUNBA-UHFFFAOYSA-N
XLogP1.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenecyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 3-methylidenecyclohexa-1,4-diene-1-carbonitrile (CID 136913955) is 3-methylidenecyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 3-methylidenecyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 3-methylidenecyclohexa-1,4-diene-1-carbonitrile is [H]/[C+]=C1\C=CCC(C#N)=C1.
What is the InChIKey of 3-methylidenecyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is RGUSEZHXQGUNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N/c1-7-3-2-4-8(5-7)6-9/h1-3,5H,4H2/q+1.
What are the key properties of 3-methylidenecyclohexa-1,4-diene-1-carbonitrile?
3-methylidenecyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 116.14 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 136913955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).