4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C17H14BrNO2 — CID 2861456

IUPAC4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1Br)C1C=CC2C12CC2
InChIInChI=1S/C17H14BrNO2/c18-11-3-1-2-4-12(11)19-15(20)13-9-5-6-10(14(13)16(19)21)17(9)7-8-17/h1-6,9-10,13-14H,7-8H2
InChIKeyDUNOOAMAIHYNIR-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.15
Rot. Bonds1

About 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 2861456) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID2861456
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1Br)C1C=CC2C12CC2
InChIInChI=1S/C17H14BrNO2/c18-11-3-1-2-4-12(11)19-15(20)13-9-5-6-10(14(13)16(19)21)17(9)7-8-17/h1-6,9-10,13-14H,7-8H2
InChIKeyDUNOOAMAIHYNIR-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 2861456) is 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1c1ccccc1Br)C1C=CC2C12CC2.
What is the InChIKey of 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is DUNOOAMAIHYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-11-3-1-2-4-12(11)19-15(20)13-9-5-6-10(14(13)16(19)21)17(9)7-8-17/h1-6,9-10,13-14H,7-8H2.
What are the key properties of 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 344.21 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 2861456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).