3-[(2-methylpropan-2-yl)oxy]propanenitrile

C7H13NO — CID 2760948

IUPAC3-[(2-methylpropan-2-yl)oxy]propanenitrile
SMILESCC(C)(C)OCCC#N
InChIInChI=1S/C7H13NO/c1-7(2,3)9-6-4-5-8/h4,6H2,1-3H3
InChIKeyYWWQFUDBRVWOJV-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.72
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxy]propanenitrile

3-[(2-methylpropan-2-yl)oxy]propanenitrile (PubChem CID 2760948) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]propanenitrile.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]propanenitrile
PubChem CID2760948
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-[(2-methylpropan-2-yl)oxy]propanenitrile
SMILESCC(C)(C)OCCC#N
InChIInChI=1S/C7H13NO/c1-7(2,3)9-6-4-5-8/h4,6H2,1-3H3
InChIKeyYWWQFUDBRVWOJV-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

Computed Properties (RDKit)

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

Analyze 3-[(2-methylpropan-2-yl)oxy]propanenitrile 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 3-[(2-methylpropan-2-yl)oxy]propanenitrile?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]propanenitrile (CID 2760948) is 3-[(2-methylpropan-2-yl)oxy]propanenitrile.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]propanenitrile?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]propanenitrile is CC(C)(C)OCCC#N.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]propanenitrile?
The InChIKey is YWWQFUDBRVWOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)9-6-4-5-8/h4,6H2,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]propanenitrile?
3-[(2-methylpropan-2-yl)oxy]propanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]propanenitrile is sourced from PubChem (CID 2760948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).