4-iminocyclohexa-1,5-diene-1-carbonitrile

C7H5N2+ — CID 100954698

IUPAC4-iminocyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)=C[CH+]1
InChIInChI=1S/C7H5N2/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/q+1
InChIKeyJUQPEZONPLMJKY-UHFFFAOYSA-N
MW117.13 g/mol
LogP1.23
Rot. Bonds

About 4-iminocyclohexa-1,5-diene-1-carbonitrile

4-iminocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 100954698) has the molecular formula C7H5N2+ and a molecular weight of 117.13 g/mol. Its IUPAC name is 4-iminocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-iminocyclohexa-1,5-diene-1-carbonitrile
PubChem CID100954698
Molecular FormulaC7H5N2+
Molecular Weight117.13 g/mol
Exact Mass117.04
IUPAC Name4-iminocyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)=C[CH+]1
InChIInChI=1S/C7H5N2/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/q+1
InChIKeyJUQPEZONPLMJKY-UHFFFAOYSA-N
XLogP1.23
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iminocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-iminocyclohexa-1,5-diene-1-carbonitrile (CID 100954698) is 4-iminocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-iminocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-iminocyclohexa-1,5-diene-1-carbonitrile is [H]/N=C1\C=CC(C#N)=C[CH+]1.
What is the InChIKey of 4-iminocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is JUQPEZONPLMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N2/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/q+1.
What are the key properties of 4-iminocyclohexa-1,5-diene-1-carbonitrile?
4-iminocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 117.13 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 100954698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).