(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C17H14N4O6 — CID 124775948

IUPAC(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6/c22-16-14-8-2-3-9(11-6-10(8)11)15(14)17(23)19(16)18-12-4-1-7(20(24)25)5-13(12)21(26)27/h1-5,8-11,14-15,18H,6H2/t8-,9-,10-,11+,14+,15+/m0/s1
InChIKeySNVLJRBUBUBHBJ-AJABAVSMSA-N
MW370.32 g/mol
LogP1.88
Rot. Bonds4

About (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124775948) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124775948
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6/c22-16-14-8-2-3-9(11-6-10(8)11)15(14)17(23)19(16)18-12-4-1-7(20(24)25)5-13(12)21(26)27/h1-5,8-11,14-15,18H,6H2/t8-,9-,10-,11+,14+,15+/m0/s1
InChIKeySNVLJRBUBUBHBJ-AJABAVSMSA-N
XLogP1.88
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1S,2S,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124775949
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574
(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-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,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097461
(1R,2R,6R,7R,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818017
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097462
(1R,2S,6R,7R,8S,10S)-4-[(E)-(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072241
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124775948) is (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is SNVLJRBUBUBHBJ-AJABAVSMSA-N. The full InChI is InChI=1S/C17H14N4O6/c22-16-14-8-2-3-9(11-6-10(8)11)15(14)17(23)19(16)18-12-4-1-7(20(24)25)5-13(12)21(26)27/h1-5,8-11,14-15,18H,6H2/t8-,9-,10-,11+,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 370.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124775948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).