ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate

C17H15BrN2O4 — CID 132516737

IUPACethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C(Nc1ccc(Br)cc1)O2
InChIInChI=1S/C17H15BrN2O4/c1-2-23-17(22)10-3-8-14-13(9-10)20-15(21)16(24-14)19-12-6-4-11(18)5-7-12/h3-9,16,19H,2H2,1H3,(H,20,21)
InChIKeyFYSGEKYJFMNQPC-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate

ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate (PubChem CID 132516737) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate
PubChem CID132516737
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Nameethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C(Nc1ccc(Br)cc1)O2
InChIInChI=1S/C17H15BrN2O4/c1-2-23-17(22)10-3-8-14-13(9-10)20-15(21)16(24-14)19-12-6-4-11(18)5-7-12/h3-9,16,19H,2H2,1H3,(H,20,21)
InChIKeyFYSGEKYJFMNQPC-UHFFFAOYSA-N
XLogP3.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate
CID 20881689
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate
CID 90743664
ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
CID 122462245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate (CID 132516737) is ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C(Nc1ccc(Br)cc1)O2.
What is the InChIKey of ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The InChIKey is FYSGEKYJFMNQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-2-23-17(22)10-3-8-14-13(9-10)20-15(21)16(24-14)19-12-6-4-11(18)5-7-12/h3-9,16,19H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate?
ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate has a molecular weight of 391.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-3-oxo-4H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 132516737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).