methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate

C16H12BrNO4 — CID 141336423

IUPACmethyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ccccc1Br)C(=O)CO2
InChIInChI=1S/C16H12BrNO4/c1-21-16(20)10-6-7-14-13(8-10)18(15(19)9-22-14)12-5-3-2-4-11(12)17/h2-8H,9H2,1H3
InChIKeyQHXBDXORYIFANU-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.29
Rot. Bonds2

About methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 141336423) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID141336423
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Namemethyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ccccc1Br)C(=O)CO2
InChIInChI=1S/C16H12BrNO4/c1-21-16(20)10-6-7-14-13(8-10)18(15(19)9-22-14)12-5-3-2-4-11(12)17/h2-8H,9H2,1H3
InChIKeyQHXBDXORYIFANU-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 139659911
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)amino]benzoate
CID 110763913
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645970
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
CID 139023814
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate (CID 141336423) is methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1ccccc1Br)C(=O)CO2.
What is the InChIKey of methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is QHXBDXORYIFANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-21-16(20)10-6-7-14-13(8-10)18(15(19)9-22-14)12-5-3-2-4-11(12)17/h2-8H,9H2,1H3.
What are the key properties of methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 362.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 141336423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).