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

C16H12BrN3O5 — CID 135679023

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN3O5/c17-10-3-7(4-11(14(10)21)20(24)25)6-18-19-15(22)12-8-1-2-9(5-8)13(12)16(19)23/h1-4,6,8-9,12-13,21H,5H2/b18-6+
InChIKeyOALSZMMJBZTHOG-NGYBGAFCSA-N
MW406.19 g/mol
LogP2.20
Rot. Bonds3

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

4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135679023) has the molecular formula C16H12BrN3O5 and a molecular weight of 406.19 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135679023
Molecular FormulaC16H12BrN3O5
Molecular Weight406.19 g/mol
Exact Mass405.00
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN3O5/c17-10-3-7(4-11(14(10)21)20(24)25)6-18-19-15(22)12-8-1-2-9(5-8)13(12)16(19)23/h1-4,6,8-9,12-13,21H,5H2/b18-6+
InChIKeyOALSZMMJBZTHOG-NGYBGAFCSA-N
XLogP2.20
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.20
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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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
(1R,2R,6S,7R)-4-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406166
(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
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2865741
(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,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137140494
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126409815
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586
(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-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410400
(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409477

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135679023) is 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OALSZMMJBZTHOG-NGYBGAFCSA-N. The full InChI is InChI=1S/C16H12BrN3O5/c17-10-3-7(4-11(14(10)21)20(24)25)6-18-19-15(22)12-8-1-2-9(5-8)13(12)16(19)23/h1-4,6,8-9,12-13,21H,5H2/b18-6+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 406.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135679023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).