5-bromo-6-methyl-2,3-dihydropyran-4-one

C6H7BrO2 — CID 10774061

IUPAC5-bromo-6-methyl-2,3-dihydropyran-4-one
SMILESCC1=C(Br)C(=O)CCO1
InChIInChI=1S/C6H7BrO2/c1-4-6(7)5(8)2-3-9-4/h2-3H2,1H3
InChIKeyBFNVJUQMYFAZQY-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.60
Rot. Bonds

About 5-bromo-6-methyl-2,3-dihydropyran-4-one

5-bromo-6-methyl-2,3-dihydropyran-4-one (PubChem CID 10774061) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 5-bromo-6-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-2,3-dihydropyran-4-one
PubChem CID10774061
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name5-bromo-6-methyl-2,3-dihydropyran-4-one
SMILESCC1=C(Br)C(=O)CCO1
InChIInChI=1S/C6H7BrO2/c1-4-6(7)5(8)2-3-9-4/h2-3H2,1H3
InChIKeyBFNVJUQMYFAZQY-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-8-methyl-2,3-dihydrochromen-4-one
CID 103693810
5-methyl-6-propan-2-yl-2,3-dihydropyran-4-one
CID 170769480
6-bromo-5-methyl-2,3-dihydropyrano[2,3-b]pyridin-4-one
CID 146310253
4-iodo-5-methyl-2,3-dihydrofuran
CID 53376968
7-bromo-6-methoxy-2,3-dihydrochromen-4-one
CID 84708948
4-bromo-3,6-dihydro-2H-1-benzofuran-7-one
CID 175392448
5-fluoro-8-methyl-2,3-dihydrochromen-4-one
CID 55273706
7-amino-8-methyl-2,3-dihydrochromen-4-one
CID 55297743
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
3,5,11,14-tetraoxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12)-triene-8,17-dione
CID 54769974
6-bromo-2,3-dihydropyran-4-one
CID 172993016
6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2,3-dihydropyran-4-one?
The IUPAC name of 5-bromo-6-methyl-2,3-dihydropyran-4-one (CID 10774061) is 5-bromo-6-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 5-bromo-6-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for 5-bromo-6-methyl-2,3-dihydropyran-4-one is CC1=C(Br)C(=O)CCO1.
What is the InChIKey of 5-bromo-6-methyl-2,3-dihydropyran-4-one?
The InChIKey is BFNVJUQMYFAZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-4-6(7)5(8)2-3-9-4/h2-3H2,1H3.
What are the key properties of 5-bromo-6-methyl-2,3-dihydropyran-4-one?
5-bromo-6-methyl-2,3-dihydropyran-4-one has a molecular weight of 191.02 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10774061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).