N-butanimidoylacetamide

C6H12N2O — CID 145288423

IUPACN-butanimidoylacetamide
SMILES[H]/N=C(\CCC)NC(C)=O
InChIInChI=1S/C6H12N2O/c1-3-4-6(7)8-5(2)9/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyHBOVIRAOJBCYBS-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds2

About N-butanimidoylacetamide

N-butanimidoylacetamide (PubChem CID 145288423) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is N-butanimidoylacetamide.

Molecular Properties

Compound NameN-butanimidoylacetamide
PubChem CID145288423
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC NameN-butanimidoylacetamide
SMILES[H]/N=C(\CCC)NC(C)=O
InChIInChI=1S/C6H12N2O/c1-3-4-6(7)8-5(2)9/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyHBOVIRAOJBCYBS-UHFFFAOYSA-N
XLogP0.90
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butanimidoylacetamide?
The IUPAC name of N-butanimidoylacetamide (CID 145288423) is N-butanimidoylacetamide.
What is the SMILES notation for N-butanimidoylacetamide?
The canonical SMILES for N-butanimidoylacetamide is [H]/N=C(\CCC)NC(C)=O.
What is the InChIKey of N-butanimidoylacetamide?
The InChIKey is HBOVIRAOJBCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-3-4-6(7)8-5(2)9/h3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of N-butanimidoylacetamide?
N-butanimidoylacetamide has a molecular weight of 128.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butanimidoylacetamide is sourced from PubChem (CID 145288423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).