N-hydroperoxy-N-methyl-4-oxobutanamide

C5H9NO4 — CID 172627097

IUPACN-hydroperoxy-N-methyl-4-oxobutanamide
SMILESCN(OO)C(=O)CCC=O
InChIInChI=1S/C5H9NO4/c1-6(10-9)5(8)3-2-4-7/h4,9H,2-3H2,1H3
InChIKeyDRWXBXKXUDHJKQ-UHFFFAOYSA-N
MW147.13 g/mol
LogP-0.17
Rot. Bonds4

About N-hydroperoxy-N-methyl-4-oxobutanamide

N-hydroperoxy-N-methyl-4-oxobutanamide (PubChem CID 172627097) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is N-hydroperoxy-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-hydroperoxy-N-methyl-4-oxobutanamide
PubChem CID172627097
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC NameN-hydroperoxy-N-methyl-4-oxobutanamide
SMILESCN(OO)C(=O)CCC=O
InChIInChI=1S/C5H9NO4/c1-6(10-9)5(8)3-2-4-7/h4,9H,2-3H2,1H3
InChIKeyDRWXBXKXUDHJKQ-UHFFFAOYSA-N
XLogP-0.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-oxo-N-propoxybutanamide
CID 130192100
[methyl(4-oxobutanoyl)amino] 4-(dimethylamino)butanoate
CID 178100525
[methyl(4-oxobutanoyl)amino] 5-(methylamino)-5-oxopentanoate
CID 167132145
[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
CID 144870608
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
CID 162740365
cyclobutylmethyl [methyl(4-oxobutanoyl)amino] carbonate
CID 167072055
N-methoxy-4-oxo-N-phosphanylbutanamide
CID 144617449
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985
[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
CID 174244463
N-[(E)-4-aminobut-2-enyl]-N-methyl-4-oxobutanamide
CID 142340067
[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
CID 163849011
ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
CID 142467709

Frequently Asked Questions

What is the IUPAC name of N-hydroperoxy-N-methyl-4-oxobutanamide?
The IUPAC name of N-hydroperoxy-N-methyl-4-oxobutanamide (CID 172627097) is N-hydroperoxy-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-hydroperoxy-N-methyl-4-oxobutanamide?
The canonical SMILES for N-hydroperoxy-N-methyl-4-oxobutanamide is CN(OO)C(=O)CCC=O.
What is the InChIKey of N-hydroperoxy-N-methyl-4-oxobutanamide?
The InChIKey is DRWXBXKXUDHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-6(10-9)5(8)3-2-4-7/h4,9H,2-3H2,1H3.
What are the key properties of N-hydroperoxy-N-methyl-4-oxobutanamide?
N-hydroperoxy-N-methyl-4-oxobutanamide has a molecular weight of 147.13 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroperoxy-N-methyl-4-oxobutanamide is sourced from PubChem (CID 172627097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).