2-iodo-3-methylcyclohept-2-en-1-one

C8H11IO — CID 11770818

IUPAC2-iodo-3-methylcyclohept-2-en-1-one
SMILESCC1=C(I)C(=O)CCCC1
InChIInChI=1S/C8H11IO/c1-6-4-2-3-5-7(10)8(6)9/h2-5H2,1H3
InChIKeyNCUDCTVYPAYQPH-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.84
Rot. Bonds

About 2-iodo-3-methylcyclohept-2-en-1-one

2-iodo-3-methylcyclohept-2-en-1-one (PubChem CID 11770818) has the molecular formula C8H11IO and a molecular weight of 250.08 g/mol. Its IUPAC name is 2-iodo-3-methylcyclohept-2-en-1-one.

Molecular Properties

Compound Name2-iodo-3-methylcyclohept-2-en-1-one
PubChem CID11770818
Molecular FormulaC8H11IO
Molecular Weight250.08 g/mol
Exact Mass249.99
IUPAC Name2-iodo-3-methylcyclohept-2-en-1-one
SMILESCC1=C(I)C(=O)CCCC1
InChIInChI=1S/C8H11IO/c1-6-4-2-3-5-7(10)8(6)9/h2-5H2,1H3
InChIKeyNCUDCTVYPAYQPH-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methylcyclohept-2-en-1-one?
The IUPAC name of 2-iodo-3-methylcyclohept-2-en-1-one (CID 11770818) is 2-iodo-3-methylcyclohept-2-en-1-one.
What is the SMILES notation for 2-iodo-3-methylcyclohept-2-en-1-one?
The canonical SMILES for 2-iodo-3-methylcyclohept-2-en-1-one is CC1=C(I)C(=O)CCCC1.
What is the InChIKey of 2-iodo-3-methylcyclohept-2-en-1-one?
The InChIKey is NCUDCTVYPAYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO/c1-6-4-2-3-5-7(10)8(6)9/h2-5H2,1H3.
What are the key properties of 2-iodo-3-methylcyclohept-2-en-1-one?
2-iodo-3-methylcyclohept-2-en-1-one has a molecular weight of 250.08 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methylcyclohept-2-en-1-one is sourced from PubChem (CID 11770818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).