N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide

C9H14N2O2 — CID 131085841

IUPACN-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide
SMILESCC(C#N)NC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-6(5-10)11-8(13)7(12)9(2,3)4/h6H,1-4H3,(H,11,13)
InChIKeyBGLAPFIHMIOTNX-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.63
Rot. Bonds2

About N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide

N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide (PubChem CID 131085841) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide
PubChem CID131085841
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC NameN-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide
SMILESCC(C#N)NC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-6(5-10)11-8(13)7(12)9(2,3)4/h6H,1-4H3,(H,11,13)
InChIKeyBGLAPFIHMIOTNX-UHFFFAOYSA-N
XLogP0.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide?
The IUPAC name of N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide (CID 131085841) is N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide.
What is the SMILES notation for N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide?
The canonical SMILES for N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide is CC(C#N)NC(=O)C(=O)C(C)(C)C.
What is the InChIKey of N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide?
The InChIKey is BGLAPFIHMIOTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(5-10)11-8(13)7(12)9(2,3)4/h6H,1-4H3,(H,11,13).
What are the key properties of N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide?
N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide has a molecular weight of 182.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-3,3-dimethyl-2-oxobutanamide is sourced from PubChem (CID 131085841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).