methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate

C12H12BrNO4 — CID 142671791

IUPACmethyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(CCBr)C(=O)N2
InChIInChI=1S/C12H12BrNO4/c1-17-12(16)7-2-3-8-10(6-7)18-9(4-5-13)11(15)14-8/h2-3,6,9H,4-5H2,1H3,(H,14,15)
InChIKeyHVDJRMYVZQMCHA-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate

methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 142671791) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID142671791
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(CCBr)C(=O)N2
InChIInChI=1S/C12H12BrNO4/c1-17-12(16)7-2-3-8-10(6-7)18-9(4-5-13)11(15)14-8/h2-3,6,9H,4-5H2,1H3,(H,14,15)
InChIKeyHVDJRMYVZQMCHA-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
3-oxo-2-(2-phenylethyl)-4H-1,4-benzoxazine-7-carboxylic acid
CID 142671786
ethyl 2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 14304629
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 157433888
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
4-bromo-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404641
2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylic acid
CID 57367173
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 142671791) is methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(c1)OC(CCBr)C(=O)N2.
What is the InChIKey of methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is HVDJRMYVZQMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-12(16)7-2-3-8-10(6-7)18-9(4-5-13)11(15)14-8/h2-3,6,9H,4-5H2,1H3,(H,14,15).
What are the key properties of methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 314.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 142671791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).