4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H15N3O6 — CID 137248947

IUPAC4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N3O6/c21-12-6-13(22)11(20(25)26)5-10(12)7-18-19-16(23)14-8-1-2-9(4-3-8)15(14)17(19)24/h1-2,5-9,14-15,21-22H,3-4H2/b18-7-
InChIKeyJWEYZPHISMAFPP-WSVATBPTSA-N
MW357.32 g/mol
LogP1.54
Rot. Bonds3

About 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 137248947) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID137248947
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O
InChIInChI=1S/C17H15N3O6/c21-12-6-13(22)11(20(25)26)5-10(12)7-18-19-16(23)14-8-1-2-9(4-3-8)15(14)17(19)24/h1-2,5-9,14-15,21-22H,3-4H2/b18-7-
InChIKeyJWEYZPHISMAFPP-WSVATBPTSA-N
XLogP1.54
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(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
2-{[(E)-(2,4-dimethoxy-5-nitrophenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 9554524
2-{[(E)-(2,4-dimethoxy-5-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 9566993
2-{[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135411392
2-{[(E)-(2,4-dihydroxy-5-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446700
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-[(2,4-Dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2858990
4-[(2,4-Dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2860003
4-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2860741
2-[[(5-Bromo-2-hydroxy-3-nitrophenyl)methylene]amino]-3a,4,7,7a-tetrahydro-4,7-ethano-1H-isoindole-1,3(2H)-dione
CID 2865741

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 137248947) is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C\c1cc([N+](=O)[O-])c(O)cc1O.
What is the InChIKey of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is JWEYZPHISMAFPP-WSVATBPTSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-12-6-13(22)11(20(25)26)5-10(12)7-18-19-16(23)14-8-1-2-9(4-3-8)15(14)17(19)24/h1-2,5-9,14-15,21-22H,3-4H2/b18-7-.
What are the key properties of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 357.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 137248947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).