4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid

C16H19Cl2NO2 — CID 82810932

IUPAC4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(N2CC3(CCCCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-12-7-11(15(20)21)8-13(18)14(12)19-9-16(10-19)5-3-1-2-4-6-16/h7-8H,1-6,9-10H2,(H,20,21)
InChIKeyOPBVZNMBXJGEAC-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.85
Rot. Bonds2

About 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid

4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid (PubChem CID 82810932) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid
PubChem CID82810932
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(N2CC3(CCCCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c17-12-7-11(15(20)21)8-13(18)14(12)19-9-16(10-19)5-3-1-2-4-6-16/h7-8H,1-6,9-10H2,(H,20,21)
InChIKeyOPBVZNMBXJGEAC-UHFFFAOYSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic 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 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid (CID 82810932) is 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(N2CC3(CCCCCC3)C2)c(Cl)c1.
What is the InChIKey of 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid?
The InChIKey is OPBVZNMBXJGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c17-12-7-11(15(20)21)8-13(18)14(12)19-9-16(10-19)5-3-1-2-4-6-16/h7-8H,1-6,9-10H2,(H,20,21).
What are the key properties of 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid?
4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid has a molecular weight of 328.24 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.6]decan-2-yl)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82810932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).