1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone

C15H20INO — CID 163437725

IUPAC1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)C1CC1C1C(C)=CC(I)=C(C)C1CC
InChIInChI=1S/C15H20INO/c1-4-10-9(3)13(16)5-8(2)15(10)12-6-11(12)14(18)7-17/h5,7,10-12,15,17H,4,6H2,1-3H3/b17-7+
InChIKeyAVXDYXMILNUKQZ-REZTVBANSA-N
MW357.24 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone

1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone (PubChem CID 163437725) has the molecular formula C15H20INO and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone.

Molecular Properties

Compound Name1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone
PubChem CID163437725
Molecular FormulaC15H20INO
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)C1CC1C1C(C)=CC(I)=C(C)C1CC
InChIInChI=1S/C15H20INO/c1-4-10-9(3)13(16)5-8(2)15(10)12-6-11(12)14(18)7-17/h5,7,10-12,15,17H,4,6H2,1-3H3/b17-7+
InChIKeyAVXDYXMILNUKQZ-REZTVBANSA-N
XLogP4.15
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone?
The IUPAC name of 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone (CID 163437725) is 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone.
What is the SMILES notation for 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone?
The canonical SMILES for 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone is [H]/N=C/C(=O)C1CC1C1C(C)=CC(I)=C(C)C1CC.
What is the InChIKey of 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone?
The InChIKey is AVXDYXMILNUKQZ-REZTVBANSA-N. The full InChI is InChI=1S/C15H20INO/c1-4-10-9(3)13(16)5-8(2)15(10)12-6-11(12)14(18)7-17/h5,7,10-12,15,17H,4,6H2,1-3H3/b17-7+.
What are the key properties of 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone?
1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone has a molecular weight of 357.24 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone is sourced from PubChem (CID 163437725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).