4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H14BrN3O5 — CID 135411407

IUPAC4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2
InChIInChI=1S/C18H14BrN3O5/c19-9-5-8(15(23)12(6-9)22(26)27)7-20-21-16(24)13-10-1-2-11(14(13)17(21)25)18(10)3-4-18/h1-2,5-7,10-11,13-14,23H,3-4H2/b20-7+
InChIKeyNTXWQPVPXPLLPV-IFRROFPPSA-N
MW432.23 g/mol
LogP2.59
Rot. Bonds3

About 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 135411407) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID135411407
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2
InChIInChI=1S/C18H14BrN3O5/c19-9-5-8(15(23)12(6-9)22(26)27)7-20-21-16(24)13-10-1-2-11(14(13)17(21)25)18(10)3-4-18/h1-2,5-7,10-11,13-14,23H,3-4H2/b20-7+
InChIKeyNTXWQPVPXPLLPV-IFRROFPPSA-N
XLogP2.59
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
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

2-{[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135411404
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-Hydroxy-5-nitrobenzylidene)amino]-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 135446564
N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135514313
4-[(2-Hydroxy-5-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2853743
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
4-[(5-Bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2866077
4-[(5-Bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2866158
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-[[(5-Bromo-2-hydroxy-3-nitrophenyl)methylene]amino]-3a,4,7,7a-tetrahydro-4,7-ethano-1H-isoindole-1,3(2H)-dione
CID 2865741
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 3117399
4-[(2-Hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3330074

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 135411407) is 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is NTXWQPVPXPLLPV-IFRROFPPSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c19-9-5-8(15(23)12(6-9)22(26)27)7-20-21-16(24)13-10-1-2-11(14(13)17(21)25)18(10)3-4-18/h1-2,5-7,10-11,13-14,23H,3-4H2/b20-7+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 432.23 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-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 135411407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).