2-(3-cyanooxetan-3-yl)benzoic acid

C11H9NO3 — CID 171934851

IUPAC2-(3-cyanooxetan-3-yl)benzoic acid
SMILESN#CC1(c2ccccc2C(=O)O)COC1
InChIInChI=1S/C11H9NO3/c12-5-11(6-15-7-11)9-4-2-1-3-8(9)10(13)14/h1-4H,6-7H2,(H,13,14)
InChIKeyOWFXEJUWHMCLQB-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.18
Rot. Bonds2

About 2-(3-cyanooxetan-3-yl)benzoic acid

2-(3-cyanooxetan-3-yl)benzoic acid (PubChem CID 171934851) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(3-cyanooxetan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-cyanooxetan-3-yl)benzoic acid
PubChem CID171934851
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(3-cyanooxetan-3-yl)benzoic acid
SMILESN#CC1(c2ccccc2C(=O)O)COC1
InChIInChI=1S/C11H9NO3/c12-5-11(6-15-7-11)9-4-2-1-3-8(9)10(13)14/h1-4H,6-7H2,(H,13,14)
InChIKeyOWFXEJUWHMCLQB-UHFFFAOYSA-N
XLogP1.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
CID 177167703
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
2-(1-chlorocyclobutyl)benzoic acid
CID 174912911
2-[1-(difluoromethyl)cyclopropyl]benzoic acid
CID 84723372
2-(1-isocyanocyclopropyl)benzoic acid
CID 140726071
sodium;hydride;phthalic acid;hydrate
CID 173204002
3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
CID 116985261
3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile
CID 167456449
2-chloro-6-(1-cyanocyclopropyl)benzoic acid
CID 129080548
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanooxetan-3-yl)benzoic acid?
The IUPAC name of 2-(3-cyanooxetan-3-yl)benzoic acid (CID 171934851) is 2-(3-cyanooxetan-3-yl)benzoic acid.
What is the SMILES notation for 2-(3-cyanooxetan-3-yl)benzoic acid?
The canonical SMILES for 2-(3-cyanooxetan-3-yl)benzoic acid is N#CC1(c2ccccc2C(=O)O)COC1.
What is the InChIKey of 2-(3-cyanooxetan-3-yl)benzoic acid?
The InChIKey is OWFXEJUWHMCLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c12-5-11(6-15-7-11)9-4-2-1-3-8(9)10(13)14/h1-4H,6-7H2,(H,13,14).
What are the key properties of 2-(3-cyanooxetan-3-yl)benzoic acid?
2-(3-cyanooxetan-3-yl)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanooxetan-3-yl)benzoic acid is sourced from PubChem (CID 171934851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).