(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

C18H15N3O5 — CID 136818017

IUPAC(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
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H15N3O5/c22-14-4-1-9(21(25)26)5-8(14)7-19-20-17(23)15-10-2-3-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,22H,6H2/b19-7-/t10-,11-,12-,13+,15-,16-/m1/s1
InChIKeySKYKGDXCMYRMOX-ZJORCUPSSA-N
MW353.33 g/mol
LogP1.69
Rot. Bonds3

About (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

(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 (PubChem CID 136818017) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136818017
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H15N3O5/c22-14-4-1-9(21(25)26)5-8(14)7-19-20-17(23)15-10-2-3-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,22H,6H2/b19-7-/t10-,11-,12-,13+,15-,16-/m1/s1
InChIKeySKYKGDXCMYRMOX-ZJORCUPSSA-N
XLogP1.69
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(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
(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,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(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,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
(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
(15R,19R)-17-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137076735
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (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?
The InChIKey is SKYKGDXCMYRMOX-ZJORCUPSSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-14-4-1-9(21(25)26)5-8(14)7-19-20-17(23)15-10-2-3-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,22H,6H2/b19-7-/t10-,11-,12-,13+,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136818017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).