1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone

C11H15NO — CID 166833758

IUPAC1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILES[H]/N=C(\C)C1=CC=C(C)CC1C(C)=O
InChIInChI=1S/C11H15NO/c1-7-4-5-10(8(2)12)11(6-7)9(3)13/h4-5,11-12H,6H2,1-3H3/b12-8+
InChIKeySIILEOKSFGWJSZ-XYOKQWHBSA-N
MW177.25 g/mol
LogP2.51
Rot. Bonds2

About 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone

1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 166833758) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone
PubChem CID166833758
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone
SMILES[H]/N=C(\C)C1=CC=C(C)CC1C(C)=O
InChIInChI=1S/C11H15NO/c1-7-4-5-10(8(2)12)11(6-7)9(3)13/h4-5,11-12H,6H2,1-3H3/b12-8+
InChIKeySIILEOKSFGWJSZ-XYOKQWHBSA-N
XLogP2.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone (CID 166833758) is 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone is [H]/N=C(\C)C1=CC=C(C)CC1C(C)=O.
What is the InChIKey of 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is SIILEOKSFGWJSZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-4-5-10(8(2)12)11(6-7)9(3)13/h4-5,11-12H,6H2,1-3H3/b12-8+.
What are the key properties of 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone?
1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 177.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethanimidoyl-5-methylcyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 166833758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).