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

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Related Compounds

4-Trifluoromethyl-1-(2,6-dichloro-4-carboxyphenyl)-2-pyridone
CID 19996527
3,5-Dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]benzoic acid
CID 23022250
4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 66719501
4-(4-carboxy-N,2,6-trichloroanilino)-3,5-dichlorobenzoic acid
CID 134935342
3-Chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55180271
3-Chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55180463
3-Chloro-4-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 63088647
3-Chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 63088796
3-Chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzoic acid
CID 63514527
3-Chloro-4-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 65532515
4-(2-Azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid
CID 79694567
4-(2-Azaspiro[3.6]decan-2-yl)-2-fluorobenzoic acid
CID 107796640

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).