3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

C13H14O2 — CID 131697853

IUPAC3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1ccccc1C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)12-6-13(7-12,8-12)11(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyPCCAOPAZROAUOA-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.50
Rot. Bonds2

About 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 131697853) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID131697853
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1ccccc1C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)12-6-13(7-12,8-12)11(14)15/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyPCCAOPAZROAUOA-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 131697853) is 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1ccccc1C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is PCCAOPAZROAUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-9-4-2-3-5-10(9)12-6-13(7-12,8-12)11(14)15/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 131697853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).