3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile

C10H13NO — CID 118967277

IUPAC3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile
SMILESCC(C)C#CC1(O)CC(C#N)C1
InChIInChI=1S/C10H13NO/c1-8(2)3-4-10(12)5-9(6-10)7-11/h8-9,12H,5-6H2,1-2H3
InChIKeyLNICRDUNTUYYBE-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.31
Rot. Bonds

About 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile

3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile (PubChem CID 118967277) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile
PubChem CID118967277
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile
SMILESCC(C)C#CC1(O)CC(C#N)C1
InChIInChI=1S/C10H13NO/c1-8(2)3-4-10(12)5-9(6-10)7-11/h8-9,12H,5-6H2,1-2H3
InChIKeyLNICRDUNTUYYBE-UHFFFAOYSA-N
XLogP1.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile (CID 118967277) is 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile is CC(C)C#CC1(O)CC(C#N)C1.
What is the InChIKey of 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile?
The InChIKey is LNICRDUNTUYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(2)3-4-10(12)5-9(6-10)7-11/h8-9,12H,5-6H2,1-2H3.
What are the key properties of 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile?
3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-methylbut-1-ynyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 118967277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).