4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H14N2O5 — CID 2871669

IUPAC4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-23-10-4-5-11(12(7-10)18(21)22)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14H,6H2,1H3
InChIKeyCLINSXWBVGSCLK-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.91
Rot. Bonds3

About 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2871669) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2871669
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-23-10-4-5-11(12(7-10)18(21)22)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14H,6H2,1H3
InChIKeyCLINSXWBVGSCLK-UHFFFAOYSA-N
XLogP1.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 2859234
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 2871024
N-(4-methoxy-2-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275577
2-(4-methoxy-2-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2861209
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2871036
2-(4-Ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2888782
2-(4-ethoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120452
2-(4-Methoxy-2-nitrophenyl)-1H-isoindole-1,3(2H)-dione
CID 619974
3-cyclohexyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2923732
2-cyclohexyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2911044
2-(4-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2831239
2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2871405

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2871669) is 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CLINSXWBVGSCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-23-10-4-5-11(12(7-10)18(21)22)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14H,6H2,1H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 314.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2871669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).