4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate

C17H13N3O6-2 — CID 11881582

IUPAC4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c([O-])cc1[O-])[C@@H]1C=C[C@H]2CC1
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/p-2/b18-7-/t8-,9+,14-,15+
InChIKeyJWEYZPHISMAFPP-NMSQITRRSA-L
MW355.31 g/mol
LogP0.27
Rot. Bonds3

About 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate

4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate (PubChem CID 11881582) has the molecular formula C17H13N3O6-2 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate.

Molecular Properties

Compound Name4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
PubChem CID11881582
Molecular FormulaC17H13N3O6-2
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c([O-])cc1[O-])[C@@H]1C=C[C@H]2CC1
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/p-2/b18-7-/t8-,9+,14-,15+
InChIKeyJWEYZPHISMAFPP-NMSQITRRSA-L
XLogP0.27
TPSA139.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate with MolForge

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Related Compounds

4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2865741
4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
CID 3506919
(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,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
(1S,2S,6S,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306528
(1R,2S,6R,7S)-4-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 9429715
(1S,2R,6S,7R)-4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135733510
(1S,2R,6S,7R)-4-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135955234
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
(1R,2R,6S,7R)-4-[(5-hydroxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409558
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate?
The IUPAC name of 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate (CID 11881582) is 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate.
What is the SMILES notation for 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate?
The canonical SMILES for 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cc([N+](=O)[O-])c([O-])cc1[O-])[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate?
The InChIKey is JWEYZPHISMAFPP-NMSQITRRSA-L. 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/p-2/b18-7-/t8-,9+,14-,15+.
What are the key properties of 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate?
4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate has a molecular weight of 355.31 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-6-nitrobenzene-1,3-diolate is sourced from PubChem (CID 11881582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).