3-(iodomethyl)-3-methyl-2H-chromen-4-one

C11H11IO2 — CID 10590440

IUPAC3-(iodomethyl)-3-methyl-2H-chromen-4-one
SMILESCC1(CI)COc2ccccc2C1=O
InChIInChI=1S/C11H11IO2/c1-11(6-12)7-14-9-5-3-2-4-8(9)10(11)13/h2-5H,6-7H2,1H3
InChIKeyBHUSKOBNLMMCPL-UHFFFAOYSA-N
MW302.11 g/mol
LogP2.70
Rot. Bonds1

About 3-(iodomethyl)-3-methyl-2H-chromen-4-one

3-(iodomethyl)-3-methyl-2H-chromen-4-one (PubChem CID 10590440) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is 3-(iodomethyl)-3-methyl-2H-chromen-4-one.

Molecular Properties

Compound Name3-(iodomethyl)-3-methyl-2H-chromen-4-one
PubChem CID10590440
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Name3-(iodomethyl)-3-methyl-2H-chromen-4-one
SMILESCC1(CI)COc2ccccc2C1=O
InChIInChI=1S/C11H11IO2/c1-11(6-12)7-14-9-5-3-2-4-8(9)10(11)13/h2-5H,6-7H2,1H3
InChIKeyBHUSKOBNLMMCPL-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
3,3-difluoro-2H-chromen-4-one
CID 156711266
(3R,3'S)-3'-ethylspiro[2H-chromene-3,2'-aziridine]-4-one
CID 10987336
3-methyl-3-[2-(3-methyl-2H-1-benzofuran-3-yl)ethyl]-2H-1-benzofuran
CID 132561835
7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
CID 165178364
(3R)-3-azido-3-[(1S)-1-hydroxypropyl]-2H-chromen-4-one
CID 101157860
(2'S,3R)-2'-phenylspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 7084615
3-ethyl-3-methyl-2H-1-benzofuran
CID 145054107
2-(3,6-dimethyl-4-oxo-2H-chromen-3-yl)acetic acid
CID 119026771
2-phenylspiro[1,3-dioxane-5,3'-2H-chromene]-4'-one
CID 1478538
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
(1'S,3R)-4-oxospiro[2H-chromene-3,2'-cyclopropane]-1'-carbonitrile
CID 1478547

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-3-methyl-2H-chromen-4-one?
The IUPAC name of 3-(iodomethyl)-3-methyl-2H-chromen-4-one (CID 10590440) is 3-(iodomethyl)-3-methyl-2H-chromen-4-one.
What is the SMILES notation for 3-(iodomethyl)-3-methyl-2H-chromen-4-one?
The canonical SMILES for 3-(iodomethyl)-3-methyl-2H-chromen-4-one is CC1(CI)COc2ccccc2C1=O.
What is the InChIKey of 3-(iodomethyl)-3-methyl-2H-chromen-4-one?
The InChIKey is BHUSKOBNLMMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO2/c1-11(6-12)7-14-9-5-3-2-4-8(9)10(11)13/h2-5H,6-7H2,1H3.
What are the key properties of 3-(iodomethyl)-3-methyl-2H-chromen-4-one?
3-(iodomethyl)-3-methyl-2H-chromen-4-one has a molecular weight of 302.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-3-methyl-2H-chromen-4-one is sourced from PubChem (CID 10590440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).