(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one

C20H16N2O6 — CID 11068926

IUPAC(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)OC(c2ccc([N+](=O)[O-])cc2)C12CCC2
InChIInChI=1S/C20H16N2O6/c23-18-17(12-13-2-6-15(7-3-13)21(24)25)28-19(20(18)10-1-11-20)14-4-8-16(9-5-14)22(26)27/h2-9,12,19H,1,10-11H2/b17-12-
InChIKeyYCUAWTRJRCYOKH-ATVHPVEESA-N
MW380.36 g/mol
LogP4.35
Rot. Bonds4

About (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one

(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one (PubChem CID 11068926) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one
PubChem CID11068926
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)OC(c2ccc([N+](=O)[O-])cc2)C12CCC2
InChIInChI=1S/C20H16N2O6/c23-18-17(12-13-2-6-15(7-3-13)21(24)25)28-19(20(18)10-1-11-20)14-4-8-16(9-5-14)22(26)27/h2-9,12,19H,1,10-11H2/b17-12-
InChIKeyYCUAWTRJRCYOKH-ATVHPVEESA-N
XLogP4.35
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one?
The IUPAC name of (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one (CID 11068926) is (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one.
What is the SMILES notation for (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one?
The canonical SMILES for (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)OC(c2ccc([N+](=O)[O-])cc2)C12CCC2.
What is the InChIKey of (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one?
The InChIKey is YCUAWTRJRCYOKH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H16N2O6/c23-18-17(12-13-2-6-15(7-3-13)21(24)25)28-19(20(18)10-1-11-20)14-4-8-16(9-5-14)22(26)27/h2-9,12,19H,1,10-11H2/b17-12-.
What are the key properties of (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one?
(7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one has a molecular weight of 380.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-5-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-6-oxaspiro[3.4]octan-8-one is sourced from PubChem (CID 11068926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).