(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one

C10H9BrO2 — CID 15266075

IUPAC(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
SMILESC[C@@H]1Oc2ccccc2C(=O)[C@@H]1Br
InChIInChI=1S/C10H9BrO2/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-6,9H,1H3/t6-,9+/m0/s1
InChIKeyOEAVIKWQRKHRTG-IMTBSYHQSA-N
MW241.08 g/mol
LogP2.41
Rot. Bonds

About (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one

(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 15266075) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
PubChem CID15266075
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
SMILESC[C@@H]1Oc2ccccc2C(=O)[C@@H]1Br
InChIInChI=1S/C10H9BrO2/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-6,9H,1H3/t6-,9+/m0/s1
InChIKeyOEAVIKWQRKHRTG-IMTBSYHQSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Flavanone
CID 10251
Flavone
CID 10680
Xanthone
CID 7020
3-Methylchromone
CID 66569
Chromone
CID 10286
2'-Methoxyacetophenone
CID 68481
Chromanone
CID 68110
Benzaldehyde, 2-ethoxy-
CID 11950
2'-Methoxyflavone
CID 146492
(3E)-2,3-Dihydro-3-(phenylmethylene)-4H-1-benzopyran-4-one
CID 6364799
6-Bromoflavone
CID 466276
4'-Methoxyflavanone
CID 102928

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one (CID 15266075) is (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one is C[C@@H]1Oc2ccccc2C(=O)[C@@H]1Br.
What is the InChIKey of (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is OEAVIKWQRKHRTG-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-6,9H,1H3/t6-,9+/m0/s1.
What are the key properties of (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one?
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 241.08 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15266075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).