4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H16N2O5 — CID 2871036

IUPAC4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-24-11-6-7-12(13(8-11)19(22)23)18-16(20)14-9-2-3-10(5-4-9)15(14)17(18)21/h2-3,6-10,14-15H,4-5H2,1H3
InChIKeyPOQLTXUQTRSJEL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.31
Rot. Bonds3

About 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2871036) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2871036
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-24-11-6-7-12(13(8-11)19(22)23)18-16(20)14-9-2-3-10(5-4-9)15(14)17(18)21/h2-3,6-10,14-15H,4-5H2,1H3
InChIKeyPOQLTXUQTRSJEL-UHFFFAOYSA-N
XLogP2.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.31
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

17-(4-Methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2871327
1-(1-Adamantylacetyl)-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2969878
N-(4-methoxy-2-nitrophenyl)-1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidine-4-carboxamide
CID 127035618
2-(2-methoxy-4-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2860885
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
2-(4-methoxy-2-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2861209
2-(4-Ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2888782
N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide
CID 2915933
N-(4-methoxy-2-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 2940358
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2871036) is 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is POQLTXUQTRSJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-11-6-7-12(13(8-11)19(22)23)18-16(20)14-9-2-3-10(5-4-9)15(14)17(18)21/h2-3,6-10,14-15H,4-5H2,1H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 328.32 g/mol, XLogP of 2.31, 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[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2871036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).