2-hydroxy-2-propan-2-ylbutanedinitrile

C7H10N2O — CID 87093586

IUPAC2-hydroxy-2-propan-2-ylbutanedinitrile
SMILESCC(C)C(O)(C#N)CC#N
InChIInChI=1S/C7H10N2O/c1-6(2)7(10,5-9)3-4-8/h6,10H,3H2,1-2H3
InChIKeyTZTWIBPENISKHU-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.81
Rot. Bonds2

About 2-hydroxy-2-propan-2-ylbutanedinitrile

2-hydroxy-2-propan-2-ylbutanedinitrile (PubChem CID 87093586) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 2-hydroxy-2-propan-2-ylbutanedinitrile.

Molecular Properties

Compound Name2-hydroxy-2-propan-2-ylbutanedinitrile
PubChem CID87093586
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name2-hydroxy-2-propan-2-ylbutanedinitrile
SMILESCC(C)C(O)(C#N)CC#N
InChIInChI=1S/C7H10N2O/c1-6(2)7(10,5-9)3-4-8/h6,10H,3H2,1-2H3
InChIKeyTZTWIBPENISKHU-UHFFFAOYSA-N
XLogP0.81
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
3-ethyl-3-hydroxy-4-methylhexanenitrile
CID 139781293
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562
3-hydroxy-3-propylhexanenitrile
CID 114867092
2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
CID 21399613
2,3,3-trimethylpentanedinitrile
CID 20521420
(2R)-2-amino-2,3-dimethylbutanenitrile
CID 735791
(2S)-4-hydroxy-2-methyl-2-propan-2-ylpentanenitrile
CID 130978536
3-hydroxy-3-methylhexanenitrile
CID 11819094

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-propan-2-ylbutanedinitrile?
The IUPAC name of 2-hydroxy-2-propan-2-ylbutanedinitrile (CID 87093586) is 2-hydroxy-2-propan-2-ylbutanedinitrile.
What is the SMILES notation for 2-hydroxy-2-propan-2-ylbutanedinitrile?
The canonical SMILES for 2-hydroxy-2-propan-2-ylbutanedinitrile is CC(C)C(O)(C#N)CC#N.
What is the InChIKey of 2-hydroxy-2-propan-2-ylbutanedinitrile?
The InChIKey is TZTWIBPENISKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-6(2)7(10,5-9)3-4-8/h6,10H,3H2,1-2H3.
What are the key properties of 2-hydroxy-2-propan-2-ylbutanedinitrile?
2-hydroxy-2-propan-2-ylbutanedinitrile has a molecular weight of 138.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-propan-2-ylbutanedinitrile is sourced from PubChem (CID 87093586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).