ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate

C12H11BrN2O4 — CID 11209602

IUPACethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Br)c2)[nH]oc1=O
InChIInChI=1S/C12H11BrN2O4/c1-2-18-11(16)9-10(15-19-12(9)17)14-8-5-3-4-7(13)6-8/h3-6,14-15H,2H2,1H3
InChIKeyFPHTWTJXEKMYLN-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.65
Rot. Bonds4

About ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate

ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate (PubChem CID 11209602) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate
PubChem CID11209602
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Nameethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Br)c2)[nH]oc1=O
InChIInChI=1S/C12H11BrN2O4/c1-2-18-11(16)9-10(15-19-12(9)17)14-8-5-3-4-7(13)6-8/h3-6,14-15H,2H2,1H3
InChIKeyFPHTWTJXEKMYLN-UHFFFAOYSA-N
XLogP2.65
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-[(3-bromophenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10342227
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53008054
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
ethyl 5-acetyl-2-(3-bromoanilino)-1,3-thiazole-4-carboxylate
CID 107377026
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl N-[5-(3-bromoanilino)-2-pyridinyl]carbamate
CID 113036036
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 3-(3-chloroanilino)benzoate
CID 82535753

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate (CID 11209602) is ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(Nc2cccc(Br)c2)[nH]oc1=O.
What is the InChIKey of ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate?
The InChIKey is FPHTWTJXEKMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-2-18-11(16)9-10(15-19-12(9)17)14-8-5-3-4-7(13)6-8/h3-6,14-15H,2H2,1H3.
What are the key properties of ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate?
ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate has a molecular weight of 327.13 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromoanilino)-5-oxo-2H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11209602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).