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

C18H14ClN3O4 — CID 124715886

IUPAC(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-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)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-1-8(5-14(13)22(25)26)7-20-21-17(23)15-9-2-3-10(12-6-11(9)12)16(15)18(21)24/h1-5,7,9-12,15-16H,6H2/b20-7-/t9-,10-,11-,12-,15+,16+/m0/s1
InChIKeyPYFMQUCYIDMEMK-RMFLRYIFSA-N
MW371.78 g/mol
LogP2.64
Rot. Bonds3

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

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124715886) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124715886
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-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)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O4/c19-13-4-1-8(5-14(13)22(25)26)7-20-21-17(23)15-9-2-3-10(12-6-11(9)12)16(15)18(21)24/h1-5,7,9-12,15-16H,6H2/b20-7-/t9-,10-,11-,12-,15+,16+/m0/s1
InChIKeyPYFMQUCYIDMEMK-RMFLRYIFSA-N
XLogP2.64
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'}

Analyze (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137150958
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722507
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98092892
(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
(1S,2R,6R,7S,8S,10R)-4-[(4-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124753408
(1S,2R,6S,7S,8R,10R)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124756373
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078872
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(3,5-dinitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126044737
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1S,2R,6R,7S,8R,10R)-4-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126040858
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072417
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072416

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124715886) is (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-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,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-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)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is PYFMQUCYIDMEMK-RMFLRYIFSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-13-4-1-8(5-14(13)22(25)26)7-20-21-17(23)15-9-2-3-10(12-6-11(9)12)16(15)18(21)24/h1-5,7,9-12,15-16H,6H2/b20-7-/t9-,10-,11-,12-,15+,16+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 371.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,10R)-4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).