(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C16H9BrN2O5 — CID 6089178

IUPAC(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C16H9BrN2O5/c17-11-3-6-14(20)10(7-11)8-13-16(21)24-15(18-13)9-1-4-12(5-2-9)19(22)23/h1-8,20H/b13-8-
InChIKeyUQWHPHWWOKHEDQ-JYRVWZFOSA-N
MW389.16 g/mol
LogP3.41
Rot. Bonds3

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

(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6089178) has the molecular formula C16H9BrN2O5 and a molecular weight of 389.16 g/mol. Its IUPAC name is (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID6089178
Molecular FormulaC16H9BrN2O5
Molecular Weight389.16 g/mol
Exact Mass387.97
IUPAC Name(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cc(Br)ccc1O
InChIInChI=1S/C16H9BrN2O5/c17-11-3-6-14(20)10(7-11)8-13-16(21)24-15(18-13)9-1-4-12(5-2-9)19(22)23/h1-8,20H/b13-8-
InChIKeyUQWHPHWWOKHEDQ-JYRVWZFOSA-N
XLogP3.41
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
[4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3255248
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126196555
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
CID 45105449
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 4297588
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 6089178) is (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cc(Br)ccc1O.
What is the InChIKey of (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is UQWHPHWWOKHEDQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H9BrN2O5/c17-11-3-6-14(20)10(7-11)8-13-16(21)24-15(18-13)9-1-4-12(5-2-9)19(22)23/h1-8,20H/b13-8-.
What are the key properties of (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 389.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6089178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).