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

C18H15N3O5 — CID 135446564

IUPAC4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2
InChIInChI=1S/C18H15N3O5/c22-13-4-1-10(21(25)26)7-9(13)8-19-20-16(23)14-11-2-3-12(15(14)17(20)24)18(11)5-6-18/h1-4,7-8,11-12,14-15,22H,5-6H2/b19-8+
InChIKeyAQLAKXNZQADAAK-UFWORHAWSA-N
MW353.33 g/mol
LogP1.83
Rot. Bonds3

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

4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 135446564) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID135446564
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2
InChIInChI=1S/C18H15N3O5/c22-13-4-1-10(21(25)26)7-9(13)8-19-20-16(23)14-11-2-3-12(15(14)17(20)24)18(11)5-6-18/h1-4,7-8,11-12,14-15,22H,5-6H2/b19-8+
InChIKeyAQLAKXNZQADAAK-UFWORHAWSA-N
XLogP1.83
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 ≤ 51.83
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

4-[(2,4-Dihydroxy-5-nitrobenzylidene)amino]-spiro[4-azatricyclo[5.2.1.0~2,6~]dec[8]ene-10,1'-cyclopropane]-3,5-dione
CID 135460588
4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135411407
4-[(2-Hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2853743
4-[(2,4-Dihydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2855125
4-[(5-Bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2866158
2-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135489932
2-{[(E)-(2-hydroxy-5-nitrophenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135643017
4-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2860741
4-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2888249
4-[(2-Butan-2-yloxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3274071
[2-[(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenyl] acetate
CID 3289722
4-[(2-Hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3330074

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 135446564) is 4-[(E)-(2-hydroxy-5-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 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2.
What is the InChIKey of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is AQLAKXNZQADAAK-UFWORHAWSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-13-4-1-10(21(25)26)7-9(13)8-19-20-16(23)14-11-2-3-12(15(14)17(20)24)18(11)5-6-18/h1-4,7-8,11-12,14-15,22H,5-6H2/b19-8+.
What are the key properties of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 353.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 135446564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).