2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid

C12H12BrNO2 — CID 79695253

IUPAC2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CC2(CC2)C1
InChIInChI=1S/C12H12BrNO2/c13-8-1-2-9(11(15)16)10(5-8)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeySJYNPBSPNPPELW-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.75
Rot. Bonds2

About 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid

2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid (PubChem CID 79695253) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
PubChem CID79695253
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1N1CC2(CC2)C1
InChIInChI=1S/C12H12BrNO2/c13-8-1-2-9(11(15)16)10(5-8)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeySJYNPBSPNPPELW-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid?
The IUPAC name of 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid (CID 79695253) is 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid.
What is the SMILES notation for 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid?
The canonical SMILES for 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid is O=C(O)c1ccc(Br)cc1N1CC2(CC2)C1.
What is the InChIKey of 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid?
The InChIKey is SJYNPBSPNPPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-8-1-2-9(11(15)16)10(5-8)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid?
2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid has a molecular weight of 282.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.3]hexan-5-yl)-4-bromobenzoic acid is sourced from PubChem (CID 79695253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).