3-hydroxy-3-methylcyclobutane-1-carbonitrile

C6H9NO — CID 12031310

IUPAC3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)C1
InChIInChI=1S/C6H9NO/c1-6(8)2-5(3-6)4-7/h5,8H,2-3H2,1H3
InChIKeyLBPNLHIIJCTWAT-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.67
Rot. Bonds

About 3-hydroxy-3-methylcyclobutane-1-carbonitrile

3-hydroxy-3-methylcyclobutane-1-carbonitrile (PubChem CID 12031310) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-hydroxy-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylcyclobutane-1-carbonitrile
PubChem CID12031310
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-hydroxy-3-methylcyclobutane-1-carbonitrile
SMILESCC1(O)CC(C#N)C1
InChIInChI=1S/C6H9NO/c1-6(8)2-5(3-6)4-7/h5,8H,2-3H2,1H3
InChIKeyLBPNLHIIJCTWAT-UHFFFAOYSA-N
XLogP0.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 3-hydroxy-3-methylcyclobutane-1-carbonitrile (CID 12031310) is 3-hydroxy-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-hydroxy-3-methylcyclobutane-1-carbonitrile is CC1(O)CC(C#N)C1.
What is the InChIKey of 3-hydroxy-3-methylcyclobutane-1-carbonitrile?
The InChIKey is LBPNLHIIJCTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(8)2-5(3-6)4-7/h5,8H,2-3H2,1H3.
What are the key properties of 3-hydroxy-3-methylcyclobutane-1-carbonitrile?
3-hydroxy-3-methylcyclobutane-1-carbonitrile has a molecular weight of 111.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 12031310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).