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

C17H14BrN3O5 — CID 2865741

IUPAC4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14BrN3O5/c18-11-5-10(15(22)12(6-11)21(25)26)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2
InChIKeyROTCRKQINHPNEV-UHFFFAOYSA-N
MW420.22 g/mol
LogP2.59
Rot. Bonds3

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

4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2865741) has the molecular formula C17H14BrN3O5 and a molecular weight of 420.22 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2865741
Molecular FormulaC17H14BrN3O5
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14BrN3O5/c18-11-5-10(15(22)12(6-11)21(25)26)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2
InChIKeyROTCRKQINHPNEV-UHFFFAOYSA-N
XLogP2.59
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 52.59
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

(1S,2R,6R,7S,8S,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037123
(1S,2R,6R,7S,8R,10R)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137037122
(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
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
4-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5100013
(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
(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
4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135679023
4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
CID 3506919
(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-bromo-2-nitro-6-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135562926

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2865741) is 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ROTCRKQINHPNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5/c18-11-5-10(15(22)12(6-11)21(25)26)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2.
What are the key properties of 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 420.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).