7,8-diiodo-3,6-dimethylchromen-2-one

C11H8I2O2 — CID 134461004

IUPAC7,8-diiodo-3,6-dimethylchromen-2-one
SMILESCc1cc2cc(C)c(=O)oc2c(I)c1I
InChIInChI=1S/C11H8I2O2/c1-5-3-7-4-6(2)11(14)15-10(7)9(13)8(5)12/h3-4H,1-2H3
InChIKeyJPRSOPPLEONNSS-UHFFFAOYSA-N
MW425.99 g/mol
LogP3.62
Rot. Bonds

About 7,8-diiodo-3,6-dimethylchromen-2-one

7,8-diiodo-3,6-dimethylchromen-2-one (PubChem CID 134461004) has the molecular formula C11H8I2O2 and a molecular weight of 425.99 g/mol. Its IUPAC name is 7,8-diiodo-3,6-dimethylchromen-2-one.

Molecular Properties

Compound Name7,8-diiodo-3,6-dimethylchromen-2-one
PubChem CID134461004
Molecular FormulaC11H8I2O2
Molecular Weight425.99 g/mol
Exact Mass425.86
IUPAC Name7,8-diiodo-3,6-dimethylchromen-2-one
SMILESCc1cc2cc(C)c(=O)oc2c(I)c1I
InChIInChI=1S/C11H8I2O2/c1-5-3-7-4-6(2)11(14)15-10(7)9(13)8(5)12/h3-4H,1-2H3
InChIKeyJPRSOPPLEONNSS-UHFFFAOYSA-N
XLogP3.62
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-diiodo-3,6-dimethylchromen-2-one?
The IUPAC name of 7,8-diiodo-3,6-dimethylchromen-2-one (CID 134461004) is 7,8-diiodo-3,6-dimethylchromen-2-one.
What is the SMILES notation for 7,8-diiodo-3,6-dimethylchromen-2-one?
The canonical SMILES for 7,8-diiodo-3,6-dimethylchromen-2-one is Cc1cc2cc(C)c(=O)oc2c(I)c1I.
What is the InChIKey of 7,8-diiodo-3,6-dimethylchromen-2-one?
The InChIKey is JPRSOPPLEONNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I2O2/c1-5-3-7-4-6(2)11(14)15-10(7)9(13)8(5)12/h3-4H,1-2H3.
What are the key properties of 7,8-diiodo-3,6-dimethylchromen-2-one?
7,8-diiodo-3,6-dimethylchromen-2-one has a molecular weight of 425.99 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diiodo-3,6-dimethylchromen-2-one is sourced from PubChem (CID 134461004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).