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

C11H8N2O5 — CID 135705246

IUPAC(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O5/c1-6-8(11(15)18-12-6)4-7-2-3-10(14)9(5-7)13(16)17/h2-5,14H,1H3/b8-4-
InChIKeySJUWIDWUBVKOQK-YWEYNIOJSA-N
MW248.19 g/mol
LogP1.62
Rot. Bonds2

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

(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 135705246) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID135705246
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O5/c1-6-8(11(15)18-12-6)4-7-2-3-10(14)9(5-7)13(16)17/h2-5,14H,1H3/b8-4-
InChIKeySJUWIDWUBVKOQK-YWEYNIOJSA-N
XLogP1.62
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 4658550
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 1490808
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6139821
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5285609
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 135705246) is (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is SJUWIDWUBVKOQK-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H8N2O5/c1-6-8(11(15)18-12-6)4-7-2-3-10(14)9(5-7)13(16)17/h2-5,14H,1H3/b8-4-.
What are the key properties of (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 248.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 135705246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).