3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one

C8H7IO2 — CID 102239340

IUPAC3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(I)ccccc1=O
InChIInChI=1S/C8H7IO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,1H3
InChIKeyZAIZUMVCCJGBPN-UHFFFAOYSA-N
MW262.05 g/mol
LogP1.66
Rot. Bonds1

About 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one

3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 102239340) has the molecular formula C8H7IO2 and a molecular weight of 262.05 g/mol. Its IUPAC name is 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID102239340
Molecular FormulaC8H7IO2
Molecular Weight262.05 g/mol
Exact Mass261.95
IUPAC Name3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(I)ccccc1=O
InChIInChI=1S/C8H7IO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,1H3
InChIKeyZAIZUMVCCJGBPN-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one (CID 102239340) is 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one is COc1c(I)ccccc1=O.
What is the InChIKey of 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ZAIZUMVCCJGBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,1H3.
What are the key properties of 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one?
3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 262.05 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102239340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).