2-(6,6-dimethyloxan-2-yl)acetonitrile

C9H15NO — CID 130585691

IUPAC2-(6,6-dimethyloxan-2-yl)acetonitrile
SMILESCC1(C)CCCC(CC#N)O1
InChIInChI=1S/C9H15NO/c1-9(2)6-3-4-8(11-9)5-7-10/h8H,3-6H2,1-2H3
InChIKeyYPHSMBIUUFRMBU-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.25
Rot. Bonds1

About 2-(6,6-dimethyloxan-2-yl)acetonitrile

2-(6,6-dimethyloxan-2-yl)acetonitrile (PubChem CID 130585691) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-(6,6-dimethyloxan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,6-dimethyloxan-2-yl)acetonitrile
PubChem CID130585691
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-(6,6-dimethyloxan-2-yl)acetonitrile
SMILESCC1(C)CCCC(CC#N)O1
InChIInChI=1S/C9H15NO/c1-9(2)6-3-4-8(11-9)5-7-10/h8H,3-6H2,1-2H3
InChIKeyYPHSMBIUUFRMBU-UHFFFAOYSA-N
XLogP2.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetonitrile?
The IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetonitrile (CID 130585691) is 2-(6,6-dimethyloxan-2-yl)acetonitrile.
What is the SMILES notation for 2-(6,6-dimethyloxan-2-yl)acetonitrile?
The canonical SMILES for 2-(6,6-dimethyloxan-2-yl)acetonitrile is CC1(C)CCCC(CC#N)O1.
What is the InChIKey of 2-(6,6-dimethyloxan-2-yl)acetonitrile?
The InChIKey is YPHSMBIUUFRMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(2)6-3-4-8(11-9)5-7-10/h8H,3-6H2,1-2H3.
What are the key properties of 2-(6,6-dimethyloxan-2-yl)acetonitrile?
2-(6,6-dimethyloxan-2-yl)acetonitrile has a molecular weight of 153.22 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloxan-2-yl)acetonitrile is sourced from PubChem (CID 130585691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).