5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid

C13H14ClNO2 — CID 79695464

IUPAC5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1cc(N2CC3(CCC3)C2)ccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-3-2-9(6-10(11)12(16)17)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8H2,(H,16,17)
InChIKeyKQIGJGLMDTVQQY-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.03
Rot. Bonds2

About 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid

5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid (PubChem CID 79695464) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
PubChem CID79695464
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
SMILESO=C(O)c1cc(N2CC3(CCC3)C2)ccc1Cl
InChIInChI=1S/C13H14ClNO2/c14-11-3-2-9(6-10(11)12(16)17)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8H2,(H,16,17)
InChIKeyKQIGJGLMDTVQQY-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid?
The IUPAC name of 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid (CID 79695464) is 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid is O=C(O)c1cc(N2CC3(CCC3)C2)ccc1Cl.
What is the InChIKey of 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid?
The InChIKey is KQIGJGLMDTVQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-11-3-2-9(6-10(11)12(16)17)15-7-13(8-15)4-1-5-13/h2-3,6H,1,4-5,7-8H2,(H,16,17).
What are the key properties of 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid?
5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 79695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).