3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile

C7H12N2O2 — CID 54118811

IUPAC3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile
SMILESCOC(C)(C)C(C#N)CN=O
InChIInChI=1S/C7H12N2O2/c1-7(2,11-3)6(4-8)5-9-10/h6H,5H2,1-3H3
InChIKeyNMERIFHAAJCINR-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.32
Rot. Bonds4

About 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile

3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile (PubChem CID 54118811) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile.

Molecular Properties

Compound Name3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile
PubChem CID54118811
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile
SMILESCOC(C)(C)C(C#N)CN=O
InChIInChI=1S/C7H12N2O2/c1-7(2,11-3)6(4-8)5-9-10/h6H,5H2,1-3H3
InChIKeyNMERIFHAAJCINR-UHFFFAOYSA-N
XLogP1.32
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile?
The IUPAC name of 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile (CID 54118811) is 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile.
What is the SMILES notation for 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile?
The canonical SMILES for 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile is COC(C)(C)C(C#N)CN=O.
What is the InChIKey of 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile?
The InChIKey is NMERIFHAAJCINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-7(2,11-3)6(4-8)5-9-10/h6H,5H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile?
3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile has a molecular weight of 156.18 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-2-(nitrosomethyl)butanenitrile is sourced from PubChem (CID 54118811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).