4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13N3O5 — CID 3739157

IUPAC4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-12-4-1-8(5-11(12)19(23)24)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,20H,6H2
InChIKeyLUXXXGQXPQRRPJ-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.44
Rot. Bonds3

About 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3739157) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3739157
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-12-4-1-8(5-11(12)19(23)24)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,20H,6H2
InChIKeyLUXXXGQXPQRRPJ-UHFFFAOYSA-N
XLogP1.44
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3739157) is 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LUXXXGQXPQRRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-12-4-1-8(5-11(12)19(23)24)7-17-18-15(21)13-9-2-3-10(6-9)14(13)16(18)22/h1-5,7,9-10,13-14,20H,6H2.
What are the key properties of 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 327.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3739157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).