3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile

C9H11ClN2 — CID 123288832

IUPAC3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
SMILES[H]/N=C(\C)C(C#N)=C(Cl)C=C(C)C
InChIInChI=1S/C9H11ClN2/c1-6(2)4-9(10)8(5-11)7(3)12/h4,12H,1-3H3/b9-8?,12-7+
InChIKeyARGZXFAIBXOVLE-OYTHIZIZSA-N
MW182.65 g/mol
LogP3.01
Rot. Bonds2

About 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile

3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile (PubChem CID 123288832) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
PubChem CID123288832
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile
SMILES[H]/N=C(\C)C(C#N)=C(Cl)C=C(C)C
InChIInChI=1S/C9H11ClN2/c1-6(2)4-9(10)8(5-11)7(3)12/h4,12H,1-3H3/b9-8?,12-7+
InChIKeyARGZXFAIBXOVLE-OYTHIZIZSA-N
XLogP3.01
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile?
The IUPAC name of 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile (CID 123288832) is 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile.
What is the SMILES notation for 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile?
The canonical SMILES for 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile is [H]/N=C(\C)C(C#N)=C(Cl)C=C(C)C.
What is the InChIKey of 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile?
The InChIKey is ARGZXFAIBXOVLE-OYTHIZIZSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-6(2)4-9(10)8(5-11)7(3)12/h4,12H,1-3H3/b9-8?,12-7+.
What are the key properties of 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile?
3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile has a molecular weight of 182.65 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethanimidoyl-5-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 123288832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).