4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione

C17H14N2O5 — CID 68546783

IUPAC4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione
SMILESCc1ccc(N2C(=O)C3=C4CCC(C(=O)C4)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-8-2-4-10(7-12(8)19(23)24)18-16(21)14-9-3-5-11(13(20)6-9)15(14)17(18)22/h2,4,7,11,15H,3,5-6H2,1H3
InChIKeyXQCVQGBMXRLWJE-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.07
Rot. Bonds2

About 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione

4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione (PubChem CID 68546783) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione
PubChem CID68546783
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione
SMILESCc1ccc(N2C(=O)C3=C4CCC(C(=O)C4)C3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-8-2-4-10(7-12(8)19(23)24)18-16(21)14-9-3-5-11(13(20)6-9)15(14)17(18)22/h2,4,7,11,15H,3,5-6H2,1H3
InChIKeyXQCVQGBMXRLWJE-UHFFFAOYSA-N
XLogP2.07
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763481
(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707452
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
17-(4-methyl-3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 3125580
(15S,19S)-1-acetyl-17-(4-methyl-3-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1349972
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione (CID 68546783) is 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione is Cc1ccc(N2C(=O)C3=C4CCC(C(=O)C4)C3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione?
The InChIKey is XQCVQGBMXRLWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-8-2-4-10(7-12(8)19(23)24)18-16(21)14-9-3-5-11(13(20)6-9)15(14)17(18)22/h2,4,7,11,15H,3,5-6H2,1H3.
What are the key properties of 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione?
4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione has a molecular weight of 326.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-1-ene-3,5,8-trione is sourced from PubChem (CID 68546783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).