ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate

C11H8BrNO4 — CID 102345621

IUPACethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C11H8BrNO4/c1-2-16-11(15)9-13-8-4-3-6(12)5-7(8)10(14)17-9/h3-5H,2H2,1H3
InChIKeyHVAUMEXITAKWPI-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.13
Rot. Bonds2

About ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate

ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate (PubChem CID 102345621) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate
PubChem CID102345621
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Nameethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C11H8BrNO4/c1-2-16-11(15)9-13-8-4-3-6(12)5-7(8)10(14)17-9/h3-5H,2H2,1H3
InChIKeyHVAUMEXITAKWPI-UHFFFAOYSA-N
XLogP2.13
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Bromophenyl)-4H-3,1-benzoxazin-4-one
CID 627327
2-(2-bromophenyl)-4H-3,1-benzoxazin-4-one
CID 695642
2-(3-bromophenyl)-4H-3,1-benzoxazin-4-one
CID 695639
Methyl 2-amino-5-bromobenzoate
CID 736224
6,8-dibromo-2-tert-butyl-4H-3,1-benzoxazin-4-one
CID 5057818
6-Bromo-2-methyl-4H-3,1-benzoxazin-4-one
CID 2797142
6,8-Dibromo-2-methyl-4H-3,1-benzoxazin-4-one
CID 538999
Ethyl 2-amino-5-bromo-3-ethylbenzoate
CID 4422286
Methyl 5-bromo-2-isocyanatobenzoate
CID 20208454
6-bromo-2-(4-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 742621
2-Ethoxycarbonyl-4H-3,1-benzoxazin-4-one
CID 193671
Ethyl 2-amino-5-bromobenzoate
CID 1515283

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate (CID 102345621) is ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate is CCOC(=O)c1nc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate?
The InChIKey is HVAUMEXITAKWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-2-16-11(15)9-13-8-4-3-6(12)5-7(8)10(14)17-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate?
ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate has a molecular weight of 298.09 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-oxo-3,1-benzoxazine-2-carboxylate is sourced from PubChem (CID 102345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).