4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile

C14H16N2O2 — CID 107663116

IUPAC4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile
SMILESCc1ccc(C#N)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H16N2O2/c1-10-5-6-11(9-15)8-13(10)18-12-4-2-3-7-16-14(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,16,17)
InChIKeyZKIHIJJWJKSGHW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.91
Rot. Bonds2

About 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile

4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile (PubChem CID 107663116) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile
PubChem CID107663116
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile
SMILESCc1ccc(C#N)cc1OC1CCCCNC1=O
InChIInChI=1S/C14H16N2O2/c1-10-5-6-11(9-15)8-13(10)18-12-4-2-3-7-16-14(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,16,17)
InChIKeyZKIHIJJWJKSGHW-UHFFFAOYSA-N
XLogP1.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile?
The IUPAC name of 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile (CID 107663116) is 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile.
What is the SMILES notation for 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile?
The canonical SMILES for 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile is Cc1ccc(C#N)cc1OC1CCCCNC1=O.
What is the InChIKey of 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile?
The InChIKey is ZKIHIJJWJKSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-5-6-11(9-15)8-13(10)18-12-4-2-3-7-16-14(12)17/h5-6,8,12H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile?
4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile is sourced from PubChem (CID 107663116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).