N'-methyl-3-oxobutanimidamide

C5H10N2O — CID 45085044

IUPACN'-methyl-3-oxobutanimidamide
SMILESC/N=C(\N)CC(C)=O
InChIInChI=1S/C5H10N2O/c1-4(8)3-5(6)7-2/h3H2,1-2H3,(H2,6,7)
InChIKeyXBPHJKLQOJWTKB-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.05
Rot. Bonds2

About N'-methyl-3-oxobutanimidamide

N'-methyl-3-oxobutanimidamide (PubChem CID 45085044) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is N'-methyl-3-oxobutanimidamide.

Molecular Properties

Compound NameN'-methyl-3-oxobutanimidamide
PubChem CID45085044
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC NameN'-methyl-3-oxobutanimidamide
SMILESC/N=C(\N)CC(C)=O
InChIInChI=1S/C5H10N2O/c1-4(8)3-5(6)7-2/h3H2,1-2H3,(H2,6,7)
InChIKeyXBPHJKLQOJWTKB-UHFFFAOYSA-N
XLogP-0.05
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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'-methyl-3-oxobutanimidamide?
The IUPAC name of N'-methyl-3-oxobutanimidamide (CID 45085044) is N'-methyl-3-oxobutanimidamide.
What is the SMILES notation for N'-methyl-3-oxobutanimidamide?
The canonical SMILES for N'-methyl-3-oxobutanimidamide is C/N=C(\N)CC(C)=O.
What is the InChIKey of N'-methyl-3-oxobutanimidamide?
The InChIKey is XBPHJKLQOJWTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-4(8)3-5(6)7-2/h3H2,1-2H3,(H2,6,7).
What are the key properties of N'-methyl-3-oxobutanimidamide?
N'-methyl-3-oxobutanimidamide has a molecular weight of 114.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-oxobutanimidamide is sourced from PubChem (CID 45085044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).