2-(1-methyl-3-oxocyclobutyl)acetonitrile

C7H9NO — CID 86731109

IUPAC2-(1-methyl-3-oxocyclobutyl)acetonitrile
SMILESCC1(CC#N)CC(=O)C1
InChIInChI=1S/C7H9NO/c1-7(2-3-8)4-6(9)5-7/h2,4-5H2,1H3
InChIKeyNXHBGJIJXKKIRL-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.27
Rot. Bonds1

About 2-(1-methyl-3-oxocyclobutyl)acetonitrile

2-(1-methyl-3-oxocyclobutyl)acetonitrile (PubChem CID 86731109) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-(1-methyl-3-oxocyclobutyl)acetonitrile.

Molecular Properties

Compound Name2-(1-methyl-3-oxocyclobutyl)acetonitrile
PubChem CID86731109
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-(1-methyl-3-oxocyclobutyl)acetonitrile
SMILESCC1(CC#N)CC(=O)C1
InChIInChI=1S/C7H9NO/c1-7(2-3-8)4-6(9)5-7/h2,4-5H2,1H3
InChIKeyNXHBGJIJXKKIRL-UHFFFAOYSA-N
XLogP1.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-oxocyclobutyl)acetonitrile?
The IUPAC name of 2-(1-methyl-3-oxocyclobutyl)acetonitrile (CID 86731109) is 2-(1-methyl-3-oxocyclobutyl)acetonitrile.
What is the SMILES notation for 2-(1-methyl-3-oxocyclobutyl)acetonitrile?
The canonical SMILES for 2-(1-methyl-3-oxocyclobutyl)acetonitrile is CC1(CC#N)CC(=O)C1.
What is the InChIKey of 2-(1-methyl-3-oxocyclobutyl)acetonitrile?
The InChIKey is NXHBGJIJXKKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(2-3-8)4-6(9)5-7/h2,4-5H2,1H3.
What are the key properties of 2-(1-methyl-3-oxocyclobutyl)acetonitrile?
2-(1-methyl-3-oxocyclobutyl)acetonitrile has a molecular weight of 123.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-oxocyclobutyl)acetonitrile is sourced from PubChem (CID 86731109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).