2-methyl-N,3-dioxopropanamide

C4H5NO3 — CID 123893329

IUPAC2-methyl-N,3-dioxopropanamide
SMILESCC(C=O)C(=O)N=O
InChIInChI=1S/C4H5NO3/c1-3(2-6)4(7)5-8/h2-3H,1H3
InChIKeyRSMSRONSABFUAK-UHFFFAOYSA-N
MW115.09 g/mol
LogP0.11
Rot. Bonds2

About 2-methyl-N,3-dioxopropanamide

2-methyl-N,3-dioxopropanamide (PubChem CID 123893329) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is 2-methyl-N,3-dioxopropanamide.

Molecular Properties

Compound Name2-methyl-N,3-dioxopropanamide
PubChem CID123893329
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name2-methyl-N,3-dioxopropanamide
SMILESCC(C=O)C(=O)N=O
InChIInChI=1S/C4H5NO3/c1-3(2-6)4(7)5-8/h2-3H,1H3
InChIKeyRSMSRONSABFUAK-UHFFFAOYSA-N
XLogP0.11
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N,3-dioxopropanamide?
The IUPAC name of 2-methyl-N,3-dioxopropanamide (CID 123893329) is 2-methyl-N,3-dioxopropanamide.
What is the SMILES notation for 2-methyl-N,3-dioxopropanamide?
The canonical SMILES for 2-methyl-N,3-dioxopropanamide is CC(C=O)C(=O)N=O.
What is the InChIKey of 2-methyl-N,3-dioxopropanamide?
The InChIKey is RSMSRONSABFUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3/c1-3(2-6)4(7)5-8/h2-3H,1H3.
What are the key properties of 2-methyl-N,3-dioxopropanamide?
2-methyl-N,3-dioxopropanamide has a molecular weight of 115.09 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N,3-dioxopropanamide is sourced from PubChem (CID 123893329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).