2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide

C11H16N2O — CID 103529089

IUPAC2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)(C)C#N
InChIInChI=1S/C11H16N2O/c1-5-7-9(6-2)13-10(14)11(3,4)8-12/h2,9H,5,7H2,1,3-4H3,(H,13,14)
InChIKeyROHHTXZQNVGZOD-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.45
Rot. Bonds4

About 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide

2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide (PubChem CID 103529089) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide.

Molecular Properties

Compound Name2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
PubChem CID103529089
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)(C)C#N
InChIInChI=1S/C11H16N2O/c1-5-7-9(6-2)13-10(14)11(3,4)8-12/h2,9H,5,7H2,1,3-4H3,(H,13,14)
InChIKeyROHHTXZQNVGZOD-UHFFFAOYSA-N
XLogP1.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.45
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

N-(1-cyanoethyl)-2,2-dimethylpropanamide
CID 21696746
N-(1-cyanobutan-2-yl)-2,2-dimethylpropanamide
CID 45119416
2,2-dimethyl-N-pent-4-ynylpropanamide
CID 59787424
2-cyano-2-methyl-N-propan-2-ylpropanamide
CID 60779242
N-(1-cyanopropan-2-yl)-2,2-dimethylpropanamide
CID 62089400
N-(6-aminohex-1-yn-3-yl)propanamide
CID 88791286
N-[(1S)-1-cyanoethyl]-2,2-dimethylpropanamide
CID 93676158
N-[(1R)-1-cyanoethyl]-2,2-dimethylpropanamide
CID 93676159
2-cyano-N-hexan-3-ylacetamide;ethane
CID 143085369
4-amino-N-butylhept-2-ynamide
CID 155033534
N-but-3-yn-2-yl-2,2-dimethylpropanamide
CID 12787249
2-cyano-N-pentan-2-ylacetamide
CID 24710596

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide?
The IUPAC name of 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide (CID 103529089) is 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide.
What is the SMILES notation for 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide?
The canonical SMILES for 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide is C#CC(CCC)NC(=O)C(C)(C)C#N.
What is the InChIKey of 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide?
The InChIKey is ROHHTXZQNVGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-7-9(6-2)13-10(14)11(3,4)8-12/h2,9H,5,7H2,1,3-4H3,(H,13,14).
What are the key properties of 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide?
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide has a molecular weight of 192.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide is sourced from PubChem (CID 103529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).