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

C15H11BrN2O3 — CID 172553236

IUPAC5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C15H11BrN2O3/c16-12-5-1-11(2-6-12)15-9-14(17-21-15)10-3-7-13(8-4-10)18(19)20/h1-8,15H,9H2
InChIKeyLGICDIPYCKIHNC-UHFFFAOYSA-N
MW347.17 g/mol
LogP4.22
Rot. Bonds3

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

5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 172553236) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID172553236
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=NOC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C15H11BrN2O3/c16-12-5-1-11(2-6-12)15-9-14(17-21-15)10-3-7-13(8-4-10)18(19)20/h1-8,15H,9H2
InChIKeyLGICDIPYCKIHNC-UHFFFAOYSA-N
XLogP4.22
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
3-(4-bromophenyl)-5-methoxy-4,5-dihydro-1,2-oxazole
CID 174480257
1-bromo-4-nitrobenzene;ethane
CID 91498714
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)benzoic acid
CID 71415133
N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 101452103
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
3-(4-bromophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 23542518
5-(4-bromophenyl)-N-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25269929

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (CID 172553236) is 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=NOC(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is LGICDIPYCKIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-12-5-1-11(2-6-12)15-9-14(17-21-15)10-3-7-13(8-4-10)18(19)20/h1-8,15H,9H2.
What are the key properties of 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 347.17 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 172553236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).