2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile

C8H11NO — CID 130703398

IUPAC2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
SMILESCC1(C)C[C@H](CC#N)C1=O
InChIInChI=1S/C8H11NO/c1-8(2)5-6(3-4-9)7(8)10/h6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyUHQKCODOZAERJN-LURJTMIESA-N
MW137.18 g/mol
LogP1.52
Rot. Bonds1

About 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile

2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile (PubChem CID 130703398) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
PubChem CID130703398
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
SMILESCC1(C)C[C@H](CC#N)C1=O
InChIInChI=1S/C8H11NO/c1-8(2)5-6(3-4-9)7(8)10/h6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyUHQKCODOZAERJN-LURJTMIESA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile?
The IUPAC name of 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile (CID 130703398) is 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile.
What is the SMILES notation for 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile?
The canonical SMILES for 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile is CC1(C)C[C@H](CC#N)C1=O.
What is the InChIKey of 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile?
The InChIKey is UHQKCODOZAERJN-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO/c1-8(2)5-6(3-4-9)7(8)10/h6H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile?
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile is sourced from PubChem (CID 130703398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).