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

C16H9ClN2O4 — CID 4237351

IUPAC4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-13-9-11(19(21)22)6-7-12(13)15-18-14(16(20)23-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyZLSQSSDACXBIDQ-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.59
Rot. Bonds3

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

4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 4237351) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID4237351
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccccc1
InChIInChI=1S/C16H9ClN2O4/c17-13-9-11(19(21)22)6-7-12(13)15-18-14(16(20)23-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyZLSQSSDACXBIDQ-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': '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-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674000
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674035
(4Z)-2-(2-chloro-4-nitrophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520150
(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674419
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674069
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5000015
(4Z)-2-(2,4-dichlorophenyl)-4-[(2,4-dinitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19669990
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674262
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674108
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19674024

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 4237351) is 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=NC1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is ZLSQSSDACXBIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-13-9-11(19(21)22)6-7-12(13)15-18-14(16(20)23-15)8-10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-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-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4237351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).