(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H15N3O4 — CID 7218988

IUPAC(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15N3O4/c22-16-14-12-4-5-13(18(12)6-7-18)15(14)17(23)20(16)19-9-10-2-1-3-11(8-10)21(24)25/h1-5,8-9,12-15H,6-7H2/b19-9-/t12-,13+,14+,15-
InChIKeyBAOWMYTUKUMZDC-KLYNJGGZSA-N
MW337.34 g/mol
LogP2.13
Rot. Bonds3

About (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 7218988) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID7218988
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C18H15N3O4/c22-16-14-12-4-5-13(18(12)6-7-18)15(14)17(23)20(16)19-9-10-2-1-3-11(8-10)21(24)25/h1-5,8-9,12-15H,6-7H2/b19-9-/t12-,13+,14+,15-
InChIKeyBAOWMYTUKUMZDC-KLYNJGGZSA-N
XLogP2.13
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.13
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 (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Related Compounds

4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2854826
(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
(3aR,4S,7S,7aR)-2-[(Z)-(3-nitrophenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98130360
(1R,2S,6S,7R)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98660991
(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6548622
2-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-4-nitrophenolate
CID 11905213
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(1S,2S,6S,7R)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6541522
4-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 46738509
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402
4-[(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2865671
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 7218988) is (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is BAOWMYTUKUMZDC-KLYNJGGZSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-16-14-12-4-5-13(18(12)6-7-18)15(14)17(23)20(16)19-9-10-2-1-3-11(8-10)21(24)25/h1-5,8-9,12-15H,6-7H2/b19-9-/t12-,13+,14+,15-.
What are the key properties of (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 337.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[(Z)-(3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 7218988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).