4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile

C10H12N2 — CID 91137659

IUPAC4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
SMILES[H]/N=C(\C)C(C=C(C#N)C=C)=CC
InChIInChI=1S/C10H12N2/c1-4-9(7-11)6-10(5-2)8(3)12/h4-6,12H,1H2,2-3H3/b9-6?,10-5?,12-8+
InChIKeyBOXBAYNVQGIYOZ-GIRLMNPNSA-N
MW160.22 g/mol
LogP2.61
Rot. Bonds3

About 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile

4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile (PubChem CID 91137659) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
PubChem CID91137659
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile
SMILES[H]/N=C(\C)C(C=C(C#N)C=C)=CC
InChIInChI=1S/C10H12N2/c1-4-9(7-11)6-10(5-2)8(3)12/h4-6,12H,1H2,2-3H3/b9-6?,10-5?,12-8+
InChIKeyBOXBAYNVQGIYOZ-GIRLMNPNSA-N
XLogP2.61
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexa-1,5-dien-1-ylethanimine
CID 20750402
6-Ethylidenecyclohexa-2,4-dien-1-imine
CID 67490002
4-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 68028388
6-Iminocyclohexa-1,3-diene-1-carbonitrile
CID 69504700
(4Z,6Z)-3-methylideneocta-4,6-dien-2-imine
CID 88953849
(4Z)-2-methylhepta-1,4,6-trien-3-imine
CID 88966253
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
(4Z,6Z)-6-ethylocta-4,6-dien-3-imine
CID 89145523
(5E)-3-methylideneundeca-1,5,7,8,10-pentaen-4-imine
CID 89196194
(5Z)-4-methylidenehepta-1,5-dien-3-imine
CID 89232449
(3Z,5Z)-3-methylhepta-3,5-dien-2-imine
CID 89258850
Cyclohexa-1,5-diene-1-carboximidoyl cyanide
CID 89311939

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile?
The IUPAC name of 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile (CID 91137659) is 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile.
What is the SMILES notation for 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile?
The canonical SMILES for 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile is [H]/N=C(\C)C(C=C(C#N)C=C)=CC.
What is the InChIKey of 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile?
The InChIKey is BOXBAYNVQGIYOZ-GIRLMNPNSA-N. The full InChI is InChI=1S/C10H12N2/c1-4-9(7-11)6-10(5-2)8(3)12/h4-6,12H,1H2,2-3H3/b9-6?,10-5?,12-8+.
What are the key properties of 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile?
4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile has a molecular weight of 160.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-2-ethenylhexa-2,4-dienenitrile is sourced from PubChem (CID 91137659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).