2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid

C12H9NO4 — CID 151580211

IUPAC2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
SMILESN#Cc1ccc(C2OC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H9NO4/c13-6-7-1-3-8(4-2-7)11-9(12(15)16)5-10(14)17-11/h1-4,9,11H,5H2,(H,15,16)
InChIKeyQGHXBKHKUXUZNO-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.25
Rot. Bonds2

About 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid

2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid (PubChem CID 151580211) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
PubChem CID151580211
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
SMILESN#Cc1ccc(C2OC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C12H9NO4/c13-6-7-1-3-8(4-2-7)11-9(12(15)16)5-10(14)17-11/h1-4,9,11H,5H2,(H,15,16)
InChIKeyQGHXBKHKUXUZNO-UHFFFAOYSA-N
XLogP1.25
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
(2R,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034925
(2R,3R)-2-(4-fluorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034913
(2S,3R)-2-(4-chlorophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034924
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
2-(3-chloro-4-hydroxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 102547393
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
CID 10131410
(2S,3S)-2-(5-methylfuran-2-yl)-5-oxooxolane-3-carboxylic acid
CID 97034978
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398339

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid (CID 151580211) is 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid is N#Cc1ccc(C2OC(=O)CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid?
The InChIKey is QGHXBKHKUXUZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c13-6-7-1-3-8(4-2-7)11-9(12(15)16)5-10(14)17-11/h1-4,9,11H,5H2,(H,15,16).
What are the key properties of 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid?
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 151580211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).