4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one

C16H9BrN2O4 — CID 1326352

IUPAC4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O4/c17-11-7-5-10(6-8-11)9-13-16(20)23-15(18-13)12-3-1-2-4-14(12)19(21)22/h1-9H
InChIKeyXYZPTFQIOFGEEX-UHFFFAOYSA-N
MW373.16 g/mol
LogP3.70
Rot. Bonds3

About 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one

4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 1326352) has the molecular formula C16H9BrN2O4 and a molecular weight of 373.16 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
PubChem CID1326352
Molecular FormulaC16H9BrN2O4
Molecular Weight373.16 g/mol
Exact Mass371.97
IUPAC Name4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O4/c17-11-7-5-10(6-8-11)9-13-16(20)23-15(18-13)12-3-1-2-4-14(12)19(21)22/h1-9H
InChIKeyXYZPTFQIOFGEEX-UHFFFAOYSA-N
XLogP3.70
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6148042
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
4-[(5-methylfuran-2-yl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 3964122
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875505
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
(4E)-4-[(4-bromophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 20831515

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one (CID 1326352) is 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is XYZPTFQIOFGEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O4/c17-11-7-5-10(6-8-11)9-13-16(20)23-15(18-13)12-3-1-2-4-14(12)19(21)22/h1-9H.
What are the key properties of 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one?
4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 373.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).