3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H16BrN3O5 — CID 19495551

IUPAC3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O5/c1-2-26-13-6-7-14(16(9-13)22(24)25)20-18(23)17-10-15(21-27-17)11-4-3-5-12(19)8-11/h3-9,17H,2,10H2,1H3,(H,20,23)
InChIKeyWBJVXPWGYVKBSB-UHFFFAOYSA-N
MW434.25 g/mol
LogP3.89
Rot. Bonds6

About 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495551) has the molecular formula C18H16BrN3O5 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495551
Molecular FormulaC18H16BrN3O5
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Name3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O5/c1-2-26-13-6-7-14(16(9-13)22(24)25)20-18(23)17-10-15(21-27-17)11-4-3-5-12(19)8-11/h3-9,17H,2,10H2,1H3,(H,20,23)
InChIKeyWBJVXPWGYVKBSB-UHFFFAOYSA-N
XLogP3.89
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495588
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302199
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3-(3-bromophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495768
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 19525497
N-(2-methoxy-5-nitrophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436119
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475048

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495551) is 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCOc1ccc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WBJVXPWGYVKBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5/c1-2-26-13-6-7-14(16(9-13)22(24)25)20-18(23)17-10-15(21-27-17)11-4-3-5-12(19)8-11/h3-9,17H,2,10H2,1H3,(H,20,23).
What are the key properties of 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 434.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(4-ethoxy-2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).