3-cyano-N-(2-methyloxolan-3-yl)benzamide

C13H14N2O2 — CID 82728473

IUPAC3-cyano-N-(2-methyloxolan-3-yl)benzamide
SMILESCC1OCCC1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-9-12(5-6-17-9)15-13(16)11-4-2-3-10(7-11)8-14/h2-4,7,9,12H,5-6H2,1H3,(H,15,16)
InChIKeyYUMCWQQPNWJFLJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.47
Rot. Bonds2

About 3-cyano-N-(2-methyloxolan-3-yl)benzamide

3-cyano-N-(2-methyloxolan-3-yl)benzamide (PubChem CID 82728473) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-cyano-N-(2-methyloxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(2-methyloxolan-3-yl)benzamide
PubChem CID82728473
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-cyano-N-(2-methyloxolan-3-yl)benzamide
SMILESCC1OCCC1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-9-12(5-6-17-9)15-13(16)11-4-2-3-10(7-11)8-14/h2-4,7,9,12H,5-6H2,1H3,(H,15,16)
InChIKeyYUMCWQQPNWJFLJ-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
3-cyano-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920013
3-cyano-N-(2-methoxycyclopentyl)benzamide
CID 62088957
3-cyano-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 43066723
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164
3-cyano-N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]benzamide
CID 91768615
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3-cyanobenzamide
CID 66210943
4-bromo-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
4-(aminomethyl)-N-(2-methyloxolan-3-yl)benzamide
CID 82725520

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-methyloxolan-3-yl)benzamide?
The IUPAC name of 3-cyano-N-(2-methyloxolan-3-yl)benzamide (CID 82728473) is 3-cyano-N-(2-methyloxolan-3-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(2-methyloxolan-3-yl)benzamide?
The canonical SMILES for 3-cyano-N-(2-methyloxolan-3-yl)benzamide is CC1OCCC1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-methyloxolan-3-yl)benzamide?
The InChIKey is YUMCWQQPNWJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-12(5-6-17-9)15-13(16)11-4-2-3-10(7-11)8-14/h2-4,7,9,12H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-cyano-N-(2-methyloxolan-3-yl)benzamide?
3-cyano-N-(2-methyloxolan-3-yl)benzamide has a molecular weight of 230.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-methyloxolan-3-yl)benzamide is sourced from PubChem (CID 82728473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).