2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide

C9H16N2O3 — CID 19350089

IUPAC2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide
SMILESCC(C)C(CO)(CO)NC(=O)CC#N
InChIInChI=1S/C9H16N2O3/c1-7(2)9(5-12,6-13)11-8(14)3-4-10/h7,12-13H,3,5-6H2,1-2H3,(H,11,14)
InChIKeyXNQLAQIGUKXUMW-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.60
Rot. Bonds5

About 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide

2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide (PubChem CID 19350089) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide
PubChem CID19350089
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide
SMILESCC(C)C(CO)(CO)NC(=O)CC#N
InChIInChI=1S/C9H16N2O3/c1-7(2)9(5-12,6-13)11-8(14)3-4-10/h7,12-13H,3,5-6H2,1-2H3,(H,11,14)
InChIKeyXNQLAQIGUKXUMW-UHFFFAOYSA-N
XLogP-0.60
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide (CID 19350089) is 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide is CC(C)C(CO)(CO)NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide?
The InChIKey is XNQLAQIGUKXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-7(2)9(5-12,6-13)11-8(14)3-4-10/h7,12-13H,3,5-6H2,1-2H3,(H,11,14).
What are the key properties of 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide?
2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide has a molecular weight of 200.24 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-hydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 19350089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).