N-but-3-en-2-yl-2-cyano-2-methylpropanamide

C9H14N2O — CID 115692171

IUPACN-but-3-en-2-yl-2-cyano-2-methylpropanamide
SMILESC=CC(C)NC(=O)C(C)(C)C#N
InChIInChI=1S/C9H14N2O/c1-5-7(2)11-8(12)9(3,4)6-10/h5,7H,1H2,2-4H3,(H,11,12)
InChIKeyTZFKOJOUUCYBSL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.23
Rot. Bonds3

About N-but-3-en-2-yl-2-cyano-2-methylpropanamide

N-but-3-en-2-yl-2-cyano-2-methylpropanamide (PubChem CID 115692171) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-but-3-en-2-yl-2-cyano-2-methylpropanamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-2-cyano-2-methylpropanamide
PubChem CID115692171
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-but-3-en-2-yl-2-cyano-2-methylpropanamide
SMILESC=CC(C)NC(=O)C(C)(C)C#N
InChIInChI=1S/C9H14N2O/c1-5-7(2)11-8(12)9(3,4)6-10/h5,7H,1H2,2-4H3,(H,11,12)
InChIKeyTZFKOJOUUCYBSL-UHFFFAOYSA-N
XLogP1.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-en-2-yl-2,2-dimethylpropanamide
CID 112698624
2-(aminomethyl)-N-but-3-en-2-yl-2-ethylbutanamide
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2-(but-3-en-2-ylamino)-2-methylpropanamide
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(2S)-N-but-3-en-2-yl-2-hydroxypropanamide
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2-cyano-N-(2,3-dimethylbutyl)-2-methylpropanamide
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2-cyano-2-methyl-N-(1-thiophen-2-ylethyl)propanamide
CID 60778927
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
CID 103529089
2-cyano-N-(3-hydroxy-2-methylpropyl)-2-methylpropanamide
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N-but-3-en-2-yl-4-cyanobenzamide
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2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-2-cyano-2-methylpropanamide?
The IUPAC name of N-but-3-en-2-yl-2-cyano-2-methylpropanamide (CID 115692171) is N-but-3-en-2-yl-2-cyano-2-methylpropanamide.
What is the SMILES notation for N-but-3-en-2-yl-2-cyano-2-methylpropanamide?
The canonical SMILES for N-but-3-en-2-yl-2-cyano-2-methylpropanamide is C=CC(C)NC(=O)C(C)(C)C#N.
What is the InChIKey of N-but-3-en-2-yl-2-cyano-2-methylpropanamide?
The InChIKey is TZFKOJOUUCYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5-7(2)11-8(12)9(3,4)6-10/h5,7H,1H2,2-4H3,(H,11,12).
What are the key properties of N-but-3-en-2-yl-2-cyano-2-methylpropanamide?
N-but-3-en-2-yl-2-cyano-2-methylpropanamide has a molecular weight of 166.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-2-cyano-2-methylpropanamide is sourced from PubChem (CID 115692171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).