cyano 2,2-dimethylpropanoate

C6H9NO2 — CID 141255582

IUPACcyano 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC#N
InChIInChI=1S/C6H9NO2/c1-6(2,3)5(8)9-4-7/h1-3H3
InChIKeyNQFHYTDSGDORLN-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.06
Rot. Bonds

About cyano 2,2-dimethylpropanoate

cyano 2,2-dimethylpropanoate (PubChem CID 141255582) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is cyano 2,2-dimethylpropanoate.

Molecular Properties

Compound Namecyano 2,2-dimethylpropanoate
PubChem CID141255582
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namecyano 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC#N
InChIInChI=1S/C6H9NO2/c1-6(2,3)5(8)9-4-7/h1-3H3
InChIKeyNQFHYTDSGDORLN-UHFFFAOYSA-N
XLogP1.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 2,2-dimethylpropanoate?
The IUPAC name of cyano 2,2-dimethylpropanoate (CID 141255582) is cyano 2,2-dimethylpropanoate.
What is the SMILES notation for cyano 2,2-dimethylpropanoate?
The canonical SMILES for cyano 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC#N.
What is the InChIKey of cyano 2,2-dimethylpropanoate?
The InChIKey is NQFHYTDSGDORLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-6(2,3)5(8)9-4-7/h1-3H3.
What are the key properties of cyano 2,2-dimethylpropanoate?
cyano 2,2-dimethylpropanoate has a molecular weight of 127.14 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2,2-dimethylpropanoate is sourced from PubChem (CID 141255582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).