3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile

C17H25ClN2 — CID 91052456

IUPAC3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
SMILES[H]/N=C(\C)C1=C(C(C#N)C(Cl)=C(C)CC)CCC(C)(C)C1
InChIInChI=1S/C17H25ClN2/c1-6-11(2)16(18)15(10-19)13-7-8-17(4,5)9-14(13)12(3)20/h15,20H,6-9H2,1-5H3/b16-11?,20-12+
InChIKeyGCZHZBOKQYDNSQ-YKNSNODDSA-N
MW292.85 g/mol
LogP5.60
Rot. Bonds4

About 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile

3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile (PubChem CID 91052456) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile.

Molecular Properties

Compound Name3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
PubChem CID91052456
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
SMILES[H]/N=C(\C)C1=C(C(C#N)C(Cl)=C(C)CC)CCC(C)(C)C1
InChIInChI=1S/C17H25ClN2/c1-6-11(2)16(18)15(10-19)13-7-8-17(4,5)9-14(13)12(3)20/h15,20H,6-9H2,1-5H3/b16-11?,20-12+
InChIKeyGCZHZBOKQYDNSQ-YKNSNODDSA-N
XLogP5.60
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.60
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

2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The IUPAC name of 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile (CID 91052456) is 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile.
What is the SMILES notation for 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The canonical SMILES for 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile is [H]/N=C(\C)C1=C(C(C#N)C(Cl)=C(C)CC)CCC(C)(C)C1.
What is the InChIKey of 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
The InChIKey is GCZHZBOKQYDNSQ-YKNSNODDSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-6-11(2)16(18)15(10-19)13-7-8-17(4,5)9-14(13)12(3)20/h15,20H,6-9H2,1-5H3/b16-11?,20-12+.
What are the key properties of 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile?
3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile has a molecular weight of 292.85 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile is sourced from PubChem (CID 91052456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).