N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide

C11H16N2 — CID 130243024

IUPACN-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide
SMILESC/C=C\C(C)/C(C)=C/N=C(\C)C#N
InChIInChI=1S/C11H16N2/c1-5-6-9(2)10(3)8-13-11(4)7-12/h5-6,8-9H,1-4H3/b6-5-,10-8+,13-11+
InChIKeyJRTGVBJQJXGXIS-HHNJSSAOSA-N
MW176.26 g/mol
LogP3.09
Rot. Bonds3

About N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide

N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide (PubChem CID 130243024) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide.

Molecular Properties

Compound NameN-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide
PubChem CID130243024
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide
SMILESC/C=C\C(C)/C(C)=C/N=C(\C)C#N
InChIInChI=1S/C11H16N2/c1-5-6-9(2)10(3)8-13-11(4)7-12/h5-6,8-9H,1-4H3/b6-5-,10-8+,13-11+
InChIKeyJRTGVBJQJXGXIS-HHNJSSAOSA-N
XLogP3.09
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide?
The IUPAC name of N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide (CID 130243024) is N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide.
What is the SMILES notation for N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide?
The canonical SMILES for N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide is C/C=C\C(C)/C(C)=C/N=C(\C)C#N.
What is the InChIKey of N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide?
The InChIKey is JRTGVBJQJXGXIS-HHNJSSAOSA-N. The full InChI is InChI=1S/C11H16N2/c1-5-6-9(2)10(3)8-13-11(4)7-12/h5-6,8-9H,1-4H3/b6-5-,10-8+,13-11+.
What are the key properties of N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide?
N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide has a molecular weight of 176.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-2,3-dimethylhexa-1,4-dienyl]ethanimidoyl cyanide is sourced from PubChem (CID 130243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).