2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid

C14H16ClNO3 — CID 79695688

IUPAC2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOCC3)C2)cc1Cl
InChIInChI=1S/C14H16ClNO3/c15-12-7-10(1-2-11(12)13(17)18)16-8-14(9-16)3-5-19-6-4-14/h1-2,7H,3-6,8-9H2,(H,17,18)
InChIKeyAIZHFUIRALAIIM-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.65
Rot. Bonds2

About 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid

2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid (PubChem CID 79695688) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
PubChem CID79695688
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCOCC3)C2)cc1Cl
InChIInChI=1S/C14H16ClNO3/c15-12-7-10(1-2-11(12)13(17)18)16-8-14(9-16)3-5-19-6-4-14/h1-2,7H,3-6,8-9H2,(H,17,18)
InChIKeyAIZHFUIRALAIIM-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid (CID 79695688) is 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid is O=C(O)c1ccc(N2CC3(CCOCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid?
The InChIKey is AIZHFUIRALAIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-12-7-10(1-2-11(12)13(17)18)16-8-14(9-16)3-5-19-6-4-14/h1-2,7H,3-6,8-9H2,(H,17,18).
What are the key properties of 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid?
2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid is sourced from PubChem (CID 79695688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).