1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile

C9H15NO3 — CID 79128068

IUPAC1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
SMILESCOC(OC)C(O)C1(C#N)CCC1
InChIInChI=1S/C9H15NO3/c1-12-8(13-2)7(11)9(6-10)4-3-5-9/h7-8,11H,3-5H2,1-2H3
InChIKeyQARKGUOZWZRYDY-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.66
Rot. Bonds4

About 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile

1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile (PubChem CID 79128068) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
PubChem CID79128068
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
SMILESCOC(OC)C(O)C1(C#N)CCC1
InChIInChI=1S/C9H15NO3/c1-12-8(13-2)7(11)9(6-10)4-3-5-9/h7-8,11H,3-5H2,1-2H3
InChIKeyQARKGUOZWZRYDY-UHFFFAOYSA-N
XLogP0.66
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile (CID 79128068) is 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile is COC(OC)C(O)C1(C#N)CCC1.
What is the InChIKey of 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile?
The InChIKey is QARKGUOZWZRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-12-8(13-2)7(11)9(6-10)4-3-5-9/h7-8,11H,3-5H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile?
1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile has a molecular weight of 185.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 79128068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).