(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one

C16H8ClN3O7 — CID 135613355

IUPAC(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H8ClN3O7/c17-11-5-4-8(7-13(11)20(25)26)14-10(16(22)27-18-14)6-9-2-1-3-12(15(9)21)19(23)24/h1-7,21H/b10-6-
InChIKeyVDCRCPUVLADEQB-POHAHGRESA-N
MW389.71 g/mol
LogP3.21
Rot. Bonds4

About (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one

(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 135613355) has the molecular formula C16H8ClN3O7 and a molecular weight of 389.71 g/mol. Its IUPAC name is (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one
PubChem CID135613355
Molecular FormulaC16H8ClN3O7
Molecular Weight389.71 g/mol
Exact Mass389.01
IUPAC Name(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)/C1=C/c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H8ClN3O7/c17-11-5-4-8(7-13(11)20(25)26)14-10(16(22)27-18-14)6-9-2-1-3-12(15(9)21)19(23)24/h1-7,21H/b10-6-
InChIKeyVDCRCPUVLADEQB-POHAHGRESA-N
XLogP3.21
TPSA145.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one (CID 135613355) is (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)c([N+](=O)[O-])c2)/C1=C/c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is VDCRCPUVLADEQB-POHAHGRESA-N. The full InChI is InChI=1S/C16H8ClN3O7/c17-11-5-4-8(7-13(11)20(25)26)14-10(16(22)27-18-14)6-9-2-1-3-12(15(9)21)19(23)24/h1-7,21H/b10-6-.
What are the key properties of (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 389.71 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(4-chloro-3-nitrophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 135613355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).