(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one

C12H9ClN2O5 — CID 6515394

IUPAC(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
SMILESCCO/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C12H9ClN2O5/c1-2-19-6-9-12(16)20-11(14-9)7-3-4-8(13)10(5-7)15(17)18/h3-6H,2H2,1H3/b9-6-
InChIKeyAOKQYVBKJGRSJZ-TWGQIWQCSA-N
MW296.67 g/mol
LogP2.43
Rot. Bonds4

About (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one

(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one (PubChem CID 6515394) has the molecular formula C12H9ClN2O5 and a molecular weight of 296.67 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
PubChem CID6515394
Molecular FormulaC12H9ClN2O5
Molecular Weight296.67 g/mol
Exact Mass296.02
IUPAC Name(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one
SMILESCCO/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C12H9ClN2O5/c1-2-19-6-9-12(16)20-11(14-9)7-3-4-8(13)10(5-7)15(17)18/h3-6H,2H2,1H3/b9-6-
InChIKeyAOKQYVBKJGRSJZ-TWGQIWQCSA-N
XLogP2.43
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697
2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3284389
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662395
ethyl 2-[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19662602
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one (CID 6515394) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one is CCO/C=C1\N=C(c2ccc(Cl)c([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The InChIKey is AOKQYVBKJGRSJZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H9ClN2O5/c1-2-19-6-9-12(16)20-11(14-9)7-3-4-8(13)10(5-7)15(17)18/h3-6H,2H2,1H3/b9-6-.
What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one?
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one has a molecular weight of 296.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-(ethoxymethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6515394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).