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

C16H9ClN2O4 — CID 4537965

IUPAC4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)C1=Cc1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-13-7-6-11(9-14(13)19(21)22)15-12(16(20)23-18-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyJPQVKQGXUMAFAZ-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.59
Rot. Bonds3

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

4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 4537965) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID4537965
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)C1=Cc1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-13-7-6-11(9-14(13)19(21)22)15-12(16(20)23-18-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyJPQVKQGXUMAFAZ-UHFFFAOYSA-N
XLogP3.59
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699336
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 2177190
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2938970
(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2170699

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one (CID 4537965) is 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)C1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is JPQVKQGXUMAFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-13-7-6-11(9-14(13)19(21)22)15-12(16(20)23-18-15)8-10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one?
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 328.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 4537965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).