(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one

C15H9N3O4 — CID 6037441

IUPAC(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccncc1
InChIInChI=1S/C15H9N3O4/c19-15-13(8-10-4-6-16-7-5-10)17-14(22-15)11-2-1-3-12(9-11)18(20)21/h1-9H/b13-8-
InChIKeyWUSUVGBTDJQMIP-JYRVWZFOSA-N
MW295.25 g/mol
LogP2.33
Rot. Bonds3

About (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 6037441) has the molecular formula C15H9N3O4 and a molecular weight of 295.25 g/mol. Its IUPAC name is (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID6037441
Molecular FormulaC15H9N3O4
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Name(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccncc1
InChIInChI=1S/C15H9N3O4/c19-15-13(8-10-4-6-16-7-5-10)17-14(22-15)11-2-1-3-12(9-11)18(20)21/h1-9H/b13-8-
InChIKeyWUSUVGBTDJQMIP-JYRVWZFOSA-N
XLogP2.33
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Pyridinium, 1-[[(3-nitrophenyl)methoxy]methyl]-, chloride (1:1)
CID 76370
(4-Nitrophenyl)methyl pyridine-2-carboxylate
CID 501281
2-phenyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 1551558
2-(2-Phenylethenyl)-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
CID 2360773
4-Pyridin-3-ylmethylene-2-m-tolyl-4H-oxazol-5-one
CID 5285453
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 6516567
4-(4-(Dimethylamino)benzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIIe)
CID 35594376
4-Benzylidene-2-(pyridin-3-yl) oxazol-5(4H)-one (IIIa)
CID 122711717
2-(4-Chloro-phenyl)-4-pyridin-3-ylmethylene-4H-oxazol-5-one
CID 813906
(3-Nitrophenyl)methyl pyridine-4-carboxylate
CID 891358
(3-Nitrophenyl)methyl pyridine-3-carboxylate
CID 891433
2-(3,4-difluorophenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 2406980

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (CID 6037441) is (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccncc1.
What is the InChIKey of (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is WUSUVGBTDJQMIP-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H9N3O4/c19-15-13(8-10-4-6-16-7-5-10)17-14(22-15)11-2-1-3-12(9-11)18(20)21/h1-9H/b13-8-.
What are the key properties of (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 295.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6037441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).