N-but-3-yn-2-yl-2-cyanoacetamide

C7H8N2O — CID 114417353

IUPACN-but-3-yn-2-yl-2-cyanoacetamide
SMILESC#CC(C)NC(=O)CC#N
InChIInChI=1S/C7H8N2O/c1-3-6(2)9-7(10)4-5-8/h1,6H,4H2,2H3,(H,9,10)
InChIKeyNXFJHUYXWTVCLF-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.04
Rot. Bonds2

About N-but-3-yn-2-yl-2-cyanoacetamide

N-but-3-yn-2-yl-2-cyanoacetamide (PubChem CID 114417353) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-cyanoacetamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-cyanoacetamide
PubChem CID114417353
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC NameN-but-3-yn-2-yl-2-cyanoacetamide
SMILESC#CC(C)NC(=O)CC#N
InChIInChI=1S/C7H8N2O/c1-3-6(2)9-7(10)4-5-8/h1,6H,4H2,2H3,(H,9,10)
InChIKeyNXFJHUYXWTVCLF-UHFFFAOYSA-N
XLogP0.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.04
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,N'-bis(but-3-yn-2-yl)decanediamide
CID 142746556
N-but-3-yn-2-yl-4-hydroxypentanamide
CID 114420373
2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 104696948
N-but-3-yn-2-yl-4-hydroxybutanamide
CID 114420372
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249
N-but-3-yn-2-ylhexanamide
CID 114389654
2-cyano-N-(1-methoxypropan-2-yl)acetamide
CID 3371821
N-but-3-yn-2-yl-4-(methylamino)butanamide
CID 114417259
2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64641675
N-but-3-yn-2-yl-4-methoxy-3-methylbutanamide
CID 114389809
2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-cyanoacetamide?
The IUPAC name of N-but-3-yn-2-yl-2-cyanoacetamide (CID 114417353) is N-but-3-yn-2-yl-2-cyanoacetamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-cyanoacetamide?
The canonical SMILES for N-but-3-yn-2-yl-2-cyanoacetamide is C#CC(C)NC(=O)CC#N.
What is the InChIKey of N-but-3-yn-2-yl-2-cyanoacetamide?
The InChIKey is NXFJHUYXWTVCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-3-6(2)9-7(10)4-5-8/h1,6H,4H2,2H3,(H,9,10).
What are the key properties of N-but-3-yn-2-yl-2-cyanoacetamide?
N-but-3-yn-2-yl-2-cyanoacetamide has a molecular weight of 136.15 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-cyanoacetamide is sourced from PubChem (CID 114417353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).