4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

C14H14BrNO5 — CID 68720060

IUPAC4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCOC1CN(C(=O)c2ccccc2Br)C2C(=O)OCC2O1
InChIInChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3
InChIKeyFHGGMNLKPRGCPH-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.19
Rot. Bonds2

About 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one

4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (PubChem CID 68720060) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.

Molecular Properties

Compound Name4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
PubChem CID68720060
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
SMILESCOC1CN(C(=O)c2ccccc2Br)C2C(=O)OCC2O1
InChIInChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3
InChIKeyFHGGMNLKPRGCPH-UHFFFAOYSA-N
XLogP1.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one with MolForge

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Related Compounds

5-(2-Bromobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790467
Methyl 4-(2-bromo-3-fluorobenzoyl)morpholine-3-carboxylate
CID 104774673
Methyl 4-(2-bromo-6-fluorobenzoyl)morpholine-3-carboxylate
CID 114559739
Methyl 4-(2-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670089
Methyl 4-(2-bromo-4-fluorobenzoyl)morpholine-3-carboxylate
CID 115670271
4-(2-iodobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 68719820
(2S,4aR)-4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 90724072
(2S,4aR)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 90755916
(2S,4aR)-4-(2-iodobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 90803851
(4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 25022391
(2S,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 25103827
(2R,4aR,7aS)-4-benzoyl-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one
CID 25103828

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The IUPAC name of 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one (CID 68720060) is 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one.
What is the SMILES notation for 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The canonical SMILES for 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is COC1CN(C(=O)c2ccccc2Br)C2C(=O)OCC2O1.
What is the InChIKey of 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
The InChIKey is FHGGMNLKPRGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-19-11-6-16(12-10(21-11)7-20-14(12)18)13(17)8-4-2-3-5-9(8)15/h2-5,10-12H,6-7H2,1H3.
What are the key properties of 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one?
4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one has a molecular weight of 356.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)-2-methoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazin-5-one is sourced from PubChem (CID 68720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).