2,2-dimethylpropanenitrile;methane;2-methylpropanal

C10H21NO — CID 159993493

IUPAC2,2-dimethylpropanenitrile;methane;2-methylpropanal
SMILESC.CC(C)(C)C#N.CC(C)C=O
InChIInChI=1S/C5H9N.C4H8O.CH4/c1-5(2,3)4-6;1-4(2)3-5;/h1-3H3;3-4H,1-2H3;1H4
InChIKeyOHGBRKIWUFDQLV-UHFFFAOYSA-N
MW171.28 g/mol
LogP3.03
Rot. Bonds1

About 2,2-dimethylpropanenitrile;methane;2-methylpropanal

2,2-dimethylpropanenitrile;methane;2-methylpropanal (PubChem CID 159993493) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 2,2-dimethylpropanenitrile;methane;2-methylpropanal.

Molecular Properties

Compound Name2,2-dimethylpropanenitrile;methane;2-methylpropanal
PubChem CID159993493
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name2,2-dimethylpropanenitrile;methane;2-methylpropanal
SMILESC.CC(C)(C)C#N.CC(C)C=O
InChIInChI=1S/C5H9N.C4H8O.CH4/c1-5(2,3)4-6;1-4(2)3-5;/h1-3H3;3-4H,1-2H3;1H4
InChIKeyOHGBRKIWUFDQLV-UHFFFAOYSA-N
XLogP3.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethyl-3-nitrobutanenitrile
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methane;3-methylbutan-2-ol;2-methylpropanal
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2,2-dimethylbutanenitrile;2,2-dimethylpropanenitrile
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(2R)-2-amino-2,3-dimethylbutanenitrile
CID 735791
2,2-dimethylpropanenitrile;tris(2-methanidyl-2-methylpropane);vanadium
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2-tert-butylsulfanylpropanal
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanenitrile;methane;2-methylpropanal?
The IUPAC name of 2,2-dimethylpropanenitrile;methane;2-methylpropanal (CID 159993493) is 2,2-dimethylpropanenitrile;methane;2-methylpropanal.
What is the SMILES notation for 2,2-dimethylpropanenitrile;methane;2-methylpropanal?
The canonical SMILES for 2,2-dimethylpropanenitrile;methane;2-methylpropanal is C.CC(C)(C)C#N.CC(C)C=O.
What is the InChIKey of 2,2-dimethylpropanenitrile;methane;2-methylpropanal?
The InChIKey is OHGBRKIWUFDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C4H8O.CH4/c1-5(2,3)4-6;1-4(2)3-5;/h1-3H3;3-4H,1-2H3;1H4.
What are the key properties of 2,2-dimethylpropanenitrile;methane;2-methylpropanal?
2,2-dimethylpropanenitrile;methane;2-methylpropanal has a molecular weight of 171.28 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanenitrile;methane;2-methylpropanal is sourced from PubChem (CID 159993493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).