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

C7H6N2 — CID 90715894

IUPAC4-iminocyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C1/C=CC(C#N)=CC1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-3,9H,4H2/b9-7-
InChIKeyAMVMLGMCINXJFF-CLFYSBASSA-N
MW118.14 g/mol
LogP1.42
Rot. Bonds

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

4-iminocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 90715894) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 4-iminocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-iminocyclohexa-1,5-diene-1-carbonitrile
PubChem CID90715894
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name4-iminocyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C1/C=CC(C#N)=CC1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-3,9H,4H2/b9-7-
InChIKeyAMVMLGMCINXJFF-CLFYSBASSA-N
XLogP1.42
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 90715894) 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)=CC1.
What is the InChIKey of 4-iminocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is AMVMLGMCINXJFF-CLFYSBASSA-N. The full InChI is InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-3,9H,4H2/b9-7-.
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 118.14 g/mol, XLogP of 1.42, 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 90715894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).