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

C16H9N3O7 — CID 135613601

IUPAC(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9N3O7/c20-15-9(4-3-7-13(15)19(24)25)8-11-14(17-26-16(11)21)10-5-1-2-6-12(10)18(22)23/h1-8,20H/b11-8-
InChIKeyMUURCXMIKXCPHO-FLIBITNWSA-N
MW355.26 g/mol
LogP2.55
Rot. Bonds4

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

(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 135613601) has the molecular formula C16H9N3O7 and a molecular weight of 355.26 g/mol. Its IUPAC name is (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
PubChem CID135613601
Molecular FormulaC16H9N3O7
Molecular Weight355.26 g/mol
Exact Mass355.04
IUPAC Name(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H9N3O7/c20-15-9(4-3-7-13(15)19(24)25)8-11-14(17-26-16(11)21)10-5-1-2-6-12(10)18(22)23/h1-8,20H/b11-8-
InChIKeyMUURCXMIKXCPHO-FLIBITNWSA-N
XLogP2.55
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Hydroxyphenyl)methylene]-3-(4-nitrophenyl)isoxazol-5-one
CID 687156
4-[(4-Hydroxyphenyl)methylene]-3-(3-nitrophenyl)isoxazol-5-one
CID 135472776
3-(4-Chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-on e
CID 135613355
2-Hydroxy-3''-nitro-biphenyl-3-carboxylic acid
CID 22505712
3-[(E)-[(2-Hydroxy-3-nitrophenyl)methylidene]amino]benzoic acid
CID 4205862
2-{4-[(E)-[(2-hydroxy-3-nitrophenyl)methylidene]amino]phenyl}acetic acid
CID 4399183
Ethanone, 1-[3-(2-hydroxy-3-nitrobenzylidenamino)phenyl]-
CID 540958
4-[(2-Hydroxy-3-nitrobenzylidene)amino]benzoic acid
CID 4399359
Methyl 2-(2-hydroxy-3-nitrophenyl)acetate
CID 68083805
(2e)-3-(2-Hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 13293975
3-(2-Hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
3-(3-nitrophenyl)-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2H-isoxazol-5-one
CID 4460648

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one (CID 135613601) is (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is MUURCXMIKXCPHO-FLIBITNWSA-N. The full InChI is InChI=1S/C16H9N3O7/c20-15-9(4-3-7-13(15)19(24)25)8-11-14(17-26-16(11)21)10-5-1-2-6-12(10)18(22)23/h1-8,20H/b11-8-.
What are the key properties of (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one?
(4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 355.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 135613601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).