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

C18H18N2O5 — CID 3120452

IUPAC4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-25-12-7-8-13(14(9-12)20(23)24)19-17(21)15-10-3-4-11(6-5-10)16(15)18(19)22/h3-4,7-11,15-16H,2,5-6H2,1H3
InChIKeyNCYZJBUFZVRLLQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.70
Rot. Bonds4

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

4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3120452) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3120452
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-25-12-7-8-13(14(9-12)20(23)24)19-17(21)15-10-3-4-11(6-5-10)16(15)18(19)22/h3-4,7-11,15-16H,2,5-6H2,1H3
InChIKeyNCYZJBUFZVRLLQ-UHFFFAOYSA-N
XLogP2.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.70
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

3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)phenyl acetate
CID 2888785
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
2-(2-methoxy-4-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2860885
N-(4-ethoxy-2-nitrophenyl)-2-phenylacetamide
CID 4537093
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-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
N-(4-methoxy-2-nitrophenyl)-3-phenylbutanamide
CID 2915933
2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 16000089
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-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3120452) is 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCOc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is NCYZJBUFZVRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-25-12-7-8-13(14(9-12)20(23)24)19-17(21)15-10-3-4-11(6-5-10)16(15)18(19)22/h3-4,7-11,15-16H,2,5-6H2,1H3.
What are the key properties of 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 342.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3120452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).