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

C18H14BrN3O5 — CID 2866158

IUPAC4-[(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)N1N=Cc1cc(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
InChIKeyNTXWQPVPXPLLPV-UHFFFAOYSA-N
MW432.23 g/mol
LogP2.59
Rot. Bonds3

About 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

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 (PubChem CID 2866158) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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 CID2866158
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name4-[(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)N1N=Cc1cc(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
InChIKeyNTXWQPVPXPLLPV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2C(C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1O)C1C=CC2C12CC2.
What is the InChIKey of 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?
The InChIKey is NTXWQPVPXPLLPV-UHFFFAOYSA-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.
What are the key properties of 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?
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 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-[(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 2866158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).