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

C16H8BrN3O6 — CID 45105449

IUPAC(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1ccccc1Br
InChIInChI=1S/C16H8BrN3O6/c17-13-4-2-1-3-9(13)7-14-16(21)26-15(18-14)10-5-11(19(22)23)8-12(6-10)20(24)25/h1-8H/b14-7-
InChIKeyBHVMTHLOQBDJJA-AUWJEWJLSA-N
MW418.16 g/mol
LogP3.61
Rot. Bonds4

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

(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one (PubChem CID 45105449) has the molecular formula C16H8BrN3O6 and a molecular weight of 418.16 g/mol. Its IUPAC name is (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
PubChem CID45105449
Molecular FormulaC16H8BrN3O6
Molecular Weight418.16 g/mol
Exact Mass416.96
IUPAC Name(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1ccccc1Br
InChIInChI=1S/C16H8BrN3O6/c17-13-4-2-1-3-9(13)7-14-16(21)26-15(18-14)10-5-11(19(22)23)8-12(6-10)20(24)25/h1-8H/b14-7-
InChIKeyBHVMTHLOQBDJJA-AUWJEWJLSA-N
XLogP3.61
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6019057
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6089178
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 5441070
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6967278
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one (CID 45105449) is (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=N/C1=C\c1ccccc1Br.
What is the InChIKey of (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one?
The InChIKey is BHVMTHLOQBDJJA-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H8BrN3O6/c17-13-4-2-1-3-9(13)7-14-16(21)26-15(18-14)10-5-11(19(22)23)8-12(6-10)20(24)25/h1-8H/b14-7-.
What are the key properties of (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one has a molecular weight of 418.16 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 45105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).