2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone

C17H12BrN3O4 — CID 110830250

IUPAC2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CNc1cc(-c2ccc(Br)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c18-13-6-4-11(5-7-13)15-9-17(25-20-15)19-10-16(22)12-2-1-3-14(8-12)21(23)24/h1-9,19H,10H2
InChIKeyKRYULXUISQYNAS-UHFFFAOYSA-N
MW402.20 g/mol
LogP4.31
Rot. Bonds6

About 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone

2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone (PubChem CID 110830250) has the molecular formula C17H12BrN3O4 and a molecular weight of 402.20 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone
PubChem CID110830250
Molecular FormulaC17H12BrN3O4
Molecular Weight402.20 g/mol
Exact Mass401.00
IUPAC Name2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CNc1cc(-c2ccc(Br)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN3O4/c18-13-6-4-11(5-7-13)15-9-17(25-20-15)19-10-16(22)12-2-1-3-14(8-12)21(23)24/h1-9,19H,10H2
InChIKeyKRYULXUISQYNAS-UHFFFAOYSA-N
XLogP4.31
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.31
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

azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24588464
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
CID 4092157
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 71596649
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone (CID 110830250) is 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone is O=C(CNc1cc(-c2ccc(Br)cc2)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone?
The InChIKey is KRYULXUISQYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O4/c18-13-6-4-11(5-7-13)15-9-17(25-20-15)19-10-16(22)12-2-1-3-14(8-12)21(23)24/h1-9,19H,10H2.
What are the key properties of 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone?
2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone has a molecular weight of 402.20 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 110830250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).