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

C5H5BrO2 — CID 172993016

IUPAC6-bromo-2,3-dihydropyran-4-one
SMILESO=C1C=C(Br)OCC1
InChIInChI=1S/C5H5BrO2/c6-5-3-4(7)1-2-8-5/h3H,1-2H2
InChIKeyLXFQDOKSVCHGHN-UHFFFAOYSA-N
MW177.00 g/mol
LogP1.21
Rot. Bonds

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

6-bromo-2,3-dihydropyran-4-one (PubChem CID 172993016) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 6-bromo-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name6-bromo-2,3-dihydropyran-4-one
PubChem CID172993016
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name6-bromo-2,3-dihydropyran-4-one
SMILESO=C1C=C(Br)OCC1
InChIInChI=1S/C5H5BrO2/c6-5-3-4(7)1-2-8-5/h3H,1-2H2
InChIKeyLXFQDOKSVCHGHN-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-2,3-dihydropyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-methylpropyl)-2,3-dihydropyran-4-one
CID 15128110
diethyl 2-[(4-oxo-2,3-dihydropyran-6-yl)methyl]propanedioate
CID 11140183
9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621992
5-bromo-6-methyl-2,3-dihydropyran-4-one
CID 10774061
7-bromo-6-methoxy-2,3-dihydrochromen-4-one
CID 84708948
5-bromo-3,4-dihydroisochromen-1-one
CID 118407465
4-bromo-3,6-dihydro-2H-1-benzofuran-7-one
CID 175392448
7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 71414168
2-oxo-2-(6-oxo-2,3-dihydropyran-4-yl)acetic acid
CID 91082632
6-oxo-2,3-dihydropyran-4-carboxamide
CID 55282040
6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
CID 71270780
6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dihydropyran-4-one?
The IUPAC name of 6-bromo-2,3-dihydropyran-4-one (CID 172993016) is 6-bromo-2,3-dihydropyran-4-one.
What is the SMILES notation for 6-bromo-2,3-dihydropyran-4-one?
The canonical SMILES for 6-bromo-2,3-dihydropyran-4-one is O=C1C=C(Br)OCC1.
What is the InChIKey of 6-bromo-2,3-dihydropyran-4-one?
The InChIKey is LXFQDOKSVCHGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-5-3-4(7)1-2-8-5/h3H,1-2H2.
What are the key properties of 6-bromo-2,3-dihydropyran-4-one?
6-bromo-2,3-dihydropyran-4-one has a molecular weight of 177.00 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydropyran-4-one is sourced from PubChem (CID 172993016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).