2-(6-methyloxan-2-yl)acetonitrile

C8H13NO — CID 544231

IUPAC2-(6-methyloxan-2-yl)acetonitrile
SMILESCC1CCCC(CC#N)O1
InChIInChI=1S/C8H13NO/c1-7-3-2-4-8(10-7)5-6-9/h7-8H,2-5H2,1H3
InChIKeyWSOKFQNITLTPPU-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds1

About 2-(6-methyloxan-2-yl)acetonitrile

2-(6-methyloxan-2-yl)acetonitrile (PubChem CID 544231) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-(6-methyloxan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyloxan-2-yl)acetonitrile
PubChem CID544231
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-(6-methyloxan-2-yl)acetonitrile
SMILESCC1CCCC(CC#N)O1
InChIInChI=1S/C8H13NO/c1-7-3-2-4-8(10-7)5-6-9/h7-8H,2-5H2,1H3
InChIKeyWSOKFQNITLTPPU-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyloxan-2-yl)acetonitrile?
The IUPAC name of 2-(6-methyloxan-2-yl)acetonitrile (CID 544231) is 2-(6-methyloxan-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyloxan-2-yl)acetonitrile?
The canonical SMILES for 2-(6-methyloxan-2-yl)acetonitrile is CC1CCCC(CC#N)O1.
What is the InChIKey of 2-(6-methyloxan-2-yl)acetonitrile?
The InChIKey is WSOKFQNITLTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-3-2-4-8(10-7)5-6-9/h7-8H,2-5H2,1H3.
What are the key properties of 2-(6-methyloxan-2-yl)acetonitrile?
2-(6-methyloxan-2-yl)acetonitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyloxan-2-yl)acetonitrile is sourced from PubChem (CID 544231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).