N-(2-cyano-2-methylpropyl)but-2-ynamide

C9H12N2O — CID 130621104

IUPACN-(2-cyano-2-methylpropyl)but-2-ynamide
SMILESCC#CC(=O)NCC(C)(C)C#N
InChIInChI=1S/C9H12N2O/c1-4-5-8(12)11-7-9(2,3)6-10/h7H2,1-3H3,(H,11,12)
InChIKeyJYVREEPUWYJJTO-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.68
Rot. Bonds2

About N-(2-cyano-2-methylpropyl)but-2-ynamide

N-(2-cyano-2-methylpropyl)but-2-ynamide (PubChem CID 130621104) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-(2-cyano-2-methylpropyl)but-2-ynamide.

Molecular Properties

Compound NameN-(2-cyano-2-methylpropyl)but-2-ynamide
PubChem CID130621104
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-(2-cyano-2-methylpropyl)but-2-ynamide
SMILESCC#CC(=O)NCC(C)(C)C#N
InChIInChI=1S/C9H12N2O/c1-4-5-8(12)11-7-9(2,3)6-10/h7H2,1-3H3,(H,11,12)
InChIKeyJYVREEPUWYJJTO-UHFFFAOYSA-N
XLogP0.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide
CID 131080968
(2R)-N-(2-cyano-2-methylpropyl)-2-hydroxypropanamide
CID 131203487
N-(2,2-difluoro-3-hydroxypropyl)but-2-ynamide
CID 106168461
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
N-(3-cyanopropyl)but-2-ynamide
CID 130918641
5-bromo-N-(2-cyano-2-methylpropyl)pentanamide
CID 107910644
N-(2-chloroprop-2-enyl)but-2-ynamide
CID 106741496
tert-butyl N-[3-(but-2-ynoylamino)propyl]carbamate
CID 178120004
N-tert-butylbut-2-ynamide
CID 106741322
2-(5-amino-2-pyridinyl)-N-(2-cyano-2-methylpropyl)acetamide
CID 107339707
N-[2-(carbamoylamino)ethyl]but-2-ynamide
CID 130637362
3-(but-2-ynoylamino)propanoic acid
CID 107986385

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-2-methylpropyl)but-2-ynamide?
The IUPAC name of N-(2-cyano-2-methylpropyl)but-2-ynamide (CID 130621104) is N-(2-cyano-2-methylpropyl)but-2-ynamide.
What is the SMILES notation for N-(2-cyano-2-methylpropyl)but-2-ynamide?
The canonical SMILES for N-(2-cyano-2-methylpropyl)but-2-ynamide is CC#CC(=O)NCC(C)(C)C#N.
What is the InChIKey of N-(2-cyano-2-methylpropyl)but-2-ynamide?
The InChIKey is JYVREEPUWYJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-5-8(12)11-7-9(2,3)6-10/h7H2,1-3H3,(H,11,12).
What are the key properties of N-(2-cyano-2-methylpropyl)but-2-ynamide?
N-(2-cyano-2-methylpropyl)but-2-ynamide has a molecular weight of 164.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-2-methylpropyl)but-2-ynamide is sourced from PubChem (CID 130621104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).