4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile

C9H8N2 — CID 123945901

IUPAC4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/N=C1\C=C(C=C)CC=C1C#N
InChIInChI=1S/C9H8N2/c1-2-7-3-4-8(6-10)9(11)5-7/h2,4-5,11H,1,3H2/b11-9+
InChIKeyHEXGZFPVJBVNBU-PKNBQFBNSA-N
MW144.18 g/mol
LogP1.97
Rot. Bonds1

About 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile

4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 123945901) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
PubChem CID123945901
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile
SMILES[H]/N=C1\C=C(C=C)CC=C1C#N
InChIInChI=1S/C9H8N2/c1-2-7-3-4-8(6-10)9(11)5-7/h2,4-5,11H,1,3H2/b11-9+
InChIKeyHEXGZFPVJBVNBU-PKNBQFBNSA-N
XLogP1.97
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-Diiminocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 21218270
4-[2-(4-Iminocyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
CID 67932532
4-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 68028388
6-Iminocyclohexa-1,3-diene-1-carbonitrile
CID 69504700
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
Cyclohexa-1,5-diene-1-carboximidoyl cyanide
CID 89311939
4-Methylcyclohexa-1,3-diene-1-carboximidoyl cyanide
CID 89334840
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
4-Ethenylidene-6-iminocyclohexene-1-carbonitrile
CID 91039047
4-Ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
CID 91137659
(6Z)-6-buta-2,3-dienylidenecyclohexa-2,4-dien-1-imine
CID 118983670
3-Chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
CID 123288832

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile (CID 123945901) is 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile is [H]/N=C1\C=C(C=C)CC=C1C#N.
What is the InChIKey of 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is HEXGZFPVJBVNBU-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-7-3-4-8(6-10)9(11)5-7/h2,4-5,11H,1,3H2/b11-9+.
What are the key properties of 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile?
4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-iminocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 123945901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).