1-ethyl-3-oxocyclobutane-1-carbonitrile

C7H9NO — CID 131395404

IUPAC1-ethyl-3-oxocyclobutane-1-carbonitrile
SMILESCCC1(C#N)CC(=O)C1
InChIInChI=1S/C7H9NO/c1-2-7(5-8)3-6(9)4-7/h2-4H2,1H3
InChIKeyINLYXJITBFDHHH-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.27
Rot. Bonds1

About 1-ethyl-3-oxocyclobutane-1-carbonitrile

1-ethyl-3-oxocyclobutane-1-carbonitrile (PubChem CID 131395404) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-ethyl-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-oxocyclobutane-1-carbonitrile
PubChem CID131395404
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-ethyl-3-oxocyclobutane-1-carbonitrile
SMILESCCC1(C#N)CC(=O)C1
InChIInChI=1S/C7H9NO/c1-2-7(5-8)3-6(9)4-7/h2-4H2,1H3
InChIKeyINLYXJITBFDHHH-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 1-ethyl-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-ethyl-3-oxocyclobutane-1-carbonitrile (CID 131395404) is 1-ethyl-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-ethyl-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-ethyl-3-oxocyclobutane-1-carbonitrile is CCC1(C#N)CC(=O)C1.
What is the InChIKey of 1-ethyl-3-oxocyclobutane-1-carbonitrile?
The InChIKey is INLYXJITBFDHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-7(5-8)3-6(9)4-7/h2-4H2,1H3.
What are the key properties of 1-ethyl-3-oxocyclobutane-1-carbonitrile?
1-ethyl-3-oxocyclobutane-1-carbonitrile 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 1-ethyl-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 131395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).