7-iodo-2,3,4,4a-tetrahydroxanthen-1-one

C13H11IO2 — CID 11652760

IUPAC7-iodo-2,3,4,4a-tetrahydroxanthen-1-one
SMILESO=C1CCCC2Oc3ccc(I)cc3C=C12
InChIInChI=1S/C13H11IO2/c14-9-4-5-12-8(6-9)7-10-11(15)2-1-3-13(10)16-12/h4-7,13H,1-3H2
InChIKeySQRZUSFSNYHXLM-UHFFFAOYSA-N
MW326.13 g/mol
LogP3.19
Rot. Bonds

About 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one

7-iodo-2,3,4,4a-tetrahydroxanthen-1-one (PubChem CID 11652760) has the molecular formula C13H11IO2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name7-iodo-2,3,4,4a-tetrahydroxanthen-1-one
PubChem CID11652760
Molecular FormulaC13H11IO2
Molecular Weight326.13 g/mol
Exact Mass325.98
IUPAC Name7-iodo-2,3,4,4a-tetrahydroxanthen-1-one
SMILESO=C1CCCC2Oc3ccc(I)cc3C=C12
InChIInChI=1S/C13H11IO2/c14-9-4-5-12-8(6-9)7-10-11(15)2-1-3-13(10)16-12/h4-7,13H,1-3H2
InChIKeySQRZUSFSNYHXLM-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 53.19
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 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one?
The IUPAC name of 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one (CID 11652760) is 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one.
What is the SMILES notation for 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one?
The canonical SMILES for 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one is O=C1CCCC2Oc3ccc(I)cc3C=C12.
What is the InChIKey of 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one?
The InChIKey is SQRZUSFSNYHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO2/c14-9-4-5-12-8(6-9)7-10-11(15)2-1-3-13(10)16-12/h4-7,13H,1-3H2.
What are the key properties of 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one?
7-iodo-2,3,4,4a-tetrahydroxanthen-1-one has a molecular weight of 326.13 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2,3,4,4a-tetrahydroxanthen-1-one is sourced from PubChem (CID 11652760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).