[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate

C17H10ClN3O6 — CID 9052674

IUPAC[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(c3cc(Cl)ccn3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClN3O6/c1-9(22)26-15-3-2-10(7-14(15)21(24)25)6-13-17(23)27-16(20-13)12-8-11(18)4-5-19-12/h2-8H,1H3/b13-6-
InChIKeyHFBAXMYZFRGNQV-MLPAPPSSSA-N
MW387.74 g/mol
LogP2.91
Rot. Bonds4

About [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate

[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate (PubChem CID 9052674) has the molecular formula C17H10ClN3O6 and a molecular weight of 387.74 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate
PubChem CID9052674
Molecular FormulaC17H10ClN3O6
Molecular Weight387.74 g/mol
Exact Mass387.03
IUPAC Name[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\N=C(c3cc(Cl)ccn3)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClN3O6/c1-9(22)26-15-3-2-10(7-14(15)21(24)25)6-13-17(23)27-16(20-13)12-8-11(18)4-5-19-12/h2-8H,1H3/b13-6-
InChIKeyHFBAXMYZFRGNQV-MLPAPPSSSA-N
XLogP2.91
TPSA120.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate with MolForge

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Related Compounds

[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
CID 9052724
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1353973
[4-chloro-2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-2-yl]phenyl] acetate
CID 175547428
(4Z)-2-(4-chloro-2-pyridinyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052520

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate (CID 9052674) is [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(/C=C2\N=C(c3cc(Cl)ccn3)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate?
The InChIKey is HFBAXMYZFRGNQV-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H10ClN3O6/c1-9(22)26-15-3-2-10(7-14(15)21(24)25)6-13-17(23)27-16(20-13)12-8-11(18)4-5-19-12/h2-8H,1H3/b13-6-.
What are the key properties of [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate?
[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate has a molecular weight of 387.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate is sourced from PubChem (CID 9052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).