N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide

C9H14N2O3 — CID 71340656

IUPACN-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)(CO)C(=O)C(=O)NCCC#N
InChIInChI=1S/C9H14N2O3/c1-9(2,6-12)7(13)8(14)11-5-3-4-10/h12H,3,5-6H2,1-2H3,(H,11,14)
InChIKeyTUNCONIKHGGVSB-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.40
Rot. Bonds5

About N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide

N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide (PubChem CID 71340656) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide
PubChem CID71340656
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC NameN-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)(CO)C(=O)C(=O)NCCC#N
InChIInChI=1S/C9H14N2O3/c1-9(2,6-12)7(13)8(14)11-5-3-4-10/h12H,3,5-6H2,1-2H3,(H,11,14)
InChIKeyTUNCONIKHGGVSB-UHFFFAOYSA-N
XLogP-0.40
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide (CID 71340656) is N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide is CC(C)(CO)C(=O)C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide?
The InChIKey is TUNCONIKHGGVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,6-12)7(13)8(14)11-5-3-4-10/h12H,3,5-6H2,1-2H3,(H,11,14).
What are the key properties of N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide?
N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide has a molecular weight of 198.22 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-hydroxy-3,3-dimethyl-2-oxobutanamide is sourced from PubChem (CID 71340656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).