2,3,3-trimethoxy-2-methylpropanenitrile

C7H13NO3 — CID 71435377

IUPAC2,3,3-trimethoxy-2-methylpropanenitrile
SMILESCOC(OC)C(C)(C#N)OC
InChIInChI=1S/C7H13NO3/c1-7(5-8,11-4)6(9-2)10-3/h6H,1-4H3
InChIKeyLJPHDNSJKJGJKD-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.53
Rot. Bonds4

About 2,3,3-trimethoxy-2-methylpropanenitrile

2,3,3-trimethoxy-2-methylpropanenitrile (PubChem CID 71435377) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2,3,3-trimethoxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2,3,3-trimethoxy-2-methylpropanenitrile
PubChem CID71435377
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2,3,3-trimethoxy-2-methylpropanenitrile
SMILESCOC(OC)C(C)(C#N)OC
InChIInChI=1S/C7H13NO3/c1-7(5-8,11-4)6(9-2)10-3/h6H,1-4H3
InChIKeyLJPHDNSJKJGJKD-UHFFFAOYSA-N
XLogP0.53
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethoxy-2-methylpropanenitrile?
The IUPAC name of 2,3,3-trimethoxy-2-methylpropanenitrile (CID 71435377) is 2,3,3-trimethoxy-2-methylpropanenitrile.
What is the SMILES notation for 2,3,3-trimethoxy-2-methylpropanenitrile?
The canonical SMILES for 2,3,3-trimethoxy-2-methylpropanenitrile is COC(OC)C(C)(C#N)OC.
What is the InChIKey of 2,3,3-trimethoxy-2-methylpropanenitrile?
The InChIKey is LJPHDNSJKJGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(5-8,11-4)6(9-2)10-3/h6H,1-4H3.
What are the key properties of 2,3,3-trimethoxy-2-methylpropanenitrile?
2,3,3-trimethoxy-2-methylpropanenitrile has a molecular weight of 159.18 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethoxy-2-methylpropanenitrile is sourced from PubChem (CID 71435377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).