4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H18N2O4 — CID 2912361

IUPAC4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H18N2O4/c1-8-5-14(15(21(24)25)6-9(8)2)20-18(22)16-10-3-4-11(13-7-12(10)13)17(16)19(20)23/h3-6,10-13,16-17H,7H2,1-2H3
InChIKeyLQCHEPDDRNPJCI-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.77
Rot. Bonds2

About 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 2912361) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID2912361
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H18N2O4/c1-8-5-14(15(21(24)25)6-9(8)2)20-18(22)16-10-3-4-11(13-7-12(10)13)17(16)19(20)23/h3-6,10-13,16-17H,7H2,1-2H3
InChIKeyLQCHEPDDRNPJCI-UHFFFAOYSA-N
XLogP2.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735213
(1R,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
(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
(1R,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201456
(1S,2S,6R,7S,8S,10R)-4-(2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763356
4-(2-methoxy-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2860885
(1S,2R,6S,7S,8R,10S)-4-(2,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716234
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
(1R,2S,6R,7R,8R,10S)-4-(2-bromo-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811584
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 2912361) is 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is LQCHEPDDRNPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-8-5-14(15(21(24)25)6-9(8)2)20-18(22)16-10-3-4-11(13-7-12(10)13)17(16)19(20)23/h3-6,10-13,16-17H,7H2,1-2H3.
What are the key properties of 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 338.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 2912361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).