2-methyl-2-propoxypropanenitrile

C7H13NO — CID 12578536

IUPAC2-methyl-2-propoxypropanenitrile
SMILESCCCOC(C)(C)C#N
InChIInChI=1S/C7H13NO/c1-4-5-9-7(2,3)6-8/h4-5H2,1-3H3
InChIKeyIWZVAUOXAZRLCT-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.72
Rot. Bonds3

About 2-methyl-2-propoxypropanenitrile

2-methyl-2-propoxypropanenitrile (PubChem CID 12578536) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-methyl-2-propoxypropanenitrile.

Molecular Properties

Compound Name2-methyl-2-propoxypropanenitrile
PubChem CID12578536
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-methyl-2-propoxypropanenitrile
SMILESCCCOC(C)(C)C#N
InChIInChI=1S/C7H13NO/c1-4-5-9-7(2,3)6-8/h4-5H2,1-3H3
InChIKeyIWZVAUOXAZRLCT-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-2-propoxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propoxypropanenitrile?
The IUPAC name of 2-methyl-2-propoxypropanenitrile (CID 12578536) is 2-methyl-2-propoxypropanenitrile.
What is the SMILES notation for 2-methyl-2-propoxypropanenitrile?
The canonical SMILES for 2-methyl-2-propoxypropanenitrile is CCCOC(C)(C)C#N.
What is the InChIKey of 2-methyl-2-propoxypropanenitrile?
The InChIKey is IWZVAUOXAZRLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-5-9-7(2,3)6-8/h4-5H2,1-3H3.
What are the key properties of 2-methyl-2-propoxypropanenitrile?
2-methyl-2-propoxypropanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propoxypropanenitrile is sourced from PubChem (CID 12578536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).