3-hydroxy-3-methyl-2-methylidenebutanenitrile

C6H9NO — CID 14222398

IUPAC3-hydroxy-3-methyl-2-methylidenebutanenitrile
SMILESC=C(C#N)C(C)(C)O
InChIInChI=1S/C6H9NO/c1-5(4-7)6(2,3)8/h8H,1H2,2-3H3
InChIKeyHORWFPCXARJWIB-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds1

About 3-hydroxy-3-methyl-2-methylidenebutanenitrile

3-hydroxy-3-methyl-2-methylidenebutanenitrile (PubChem CID 14222398) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2-methylidenebutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2-methylidenebutanenitrile
PubChem CID14222398
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-hydroxy-3-methyl-2-methylidenebutanenitrile
SMILESC=C(C#N)C(C)(C)O
InChIInChI=1S/C6H9NO/c1-5(4-7)6(2,3)8/h8H,1H2,2-3H3
InChIKeyHORWFPCXARJWIB-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-2-methylidenebutanenitrile?
The IUPAC name of 3-hydroxy-3-methyl-2-methylidenebutanenitrile (CID 14222398) is 3-hydroxy-3-methyl-2-methylidenebutanenitrile.
What is the SMILES notation for 3-hydroxy-3-methyl-2-methylidenebutanenitrile?
The canonical SMILES for 3-hydroxy-3-methyl-2-methylidenebutanenitrile is C=C(C#N)C(C)(C)O.
What is the InChIKey of 3-hydroxy-3-methyl-2-methylidenebutanenitrile?
The InChIKey is HORWFPCXARJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(4-7)6(2,3)8/h8H,1H2,2-3H3.
What are the key properties of 3-hydroxy-3-methyl-2-methylidenebutanenitrile?
3-hydroxy-3-methyl-2-methylidenebutanenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2-methylidenebutanenitrile is sourced from PubChem (CID 14222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).