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

C15H8ClN3O4 — CID 18528336

IUPAC(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C/c1ccncc1
InChIInChI=1S/C15H8ClN3O4/c16-11-2-1-10(8-13(11)19(21)22)14-18-12(15(20)23-14)7-9-3-5-17-6-4-9/h1-8H/b12-7+
InChIKeyCJSGJMBDHSMCGD-KPKJPENVSA-N
MW329.70 g/mol
LogP2.99
Rot. Bonds3

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

(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 18528336) has the molecular formula C15H8ClN3O4 and a molecular weight of 329.70 g/mol. Its IUPAC name is (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID18528336
Molecular FormulaC15H8ClN3O4
Molecular Weight329.70 g/mol
Exact Mass329.02
IUPAC Name(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C/c1ccncc1
InChIInChI=1S/C15H8ClN3O4/c16-11-2-1-10(8-13(11)19(21)22)14-18-12(15(20)23-14)7-9-3-5-17-6-4-9/h1-8H/b12-7+
InChIKeyCJSGJMBDHSMCGD-KPKJPENVSA-N
XLogP2.99
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.70
LogP ≤ 52.99
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

(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-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19662245
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19662637
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662365

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (CID 18528336) is (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C/c1ccncc1.
What is the InChIKey of (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is CJSGJMBDHSMCGD-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8ClN3O4/c16-11-2-1-10(8-13(11)19(21)22)14-18-12(15(20)23-14)7-9-3-5-17-6-4-9/h1-8H/b12-7+.
What are the key properties of (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 329.70 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 18528336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).