N-chloro-N-methyl-4-oxobutanamide

C5H8ClNO2 — CID 143696835

IUPACN-chloro-N-methyl-4-oxobutanamide
SMILESCN(Cl)C(=O)CCC=O
InChIInChI=1S/C5H8ClNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3
InChIKeyNMCVQDLZYAVRJX-UHFFFAOYSA-N
MW149.58 g/mol
LogP0.58
Rot. Bonds3

About N-chloro-N-methyl-4-oxobutanamide

N-chloro-N-methyl-4-oxobutanamide (PubChem CID 143696835) has the molecular formula C5H8ClNO2 and a molecular weight of 149.58 g/mol. Its IUPAC name is N-chloro-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-chloro-N-methyl-4-oxobutanamide
PubChem CID143696835
Molecular FormulaC5H8ClNO2
Molecular Weight149.58 g/mol
Exact Mass149.02
IUPAC NameN-chloro-N-methyl-4-oxobutanamide
SMILESCN(Cl)C(=O)CCC=O
InChIInChI=1S/C5H8ClNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3
InChIKeyNMCVQDLZYAVRJX-UHFFFAOYSA-N
XLogP0.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.58
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-methyl-4-oxobutanamide?
The IUPAC name of N-chloro-N-methyl-4-oxobutanamide (CID 143696835) is N-chloro-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-chloro-N-methyl-4-oxobutanamide?
The canonical SMILES for N-chloro-N-methyl-4-oxobutanamide is CN(Cl)C(=O)CCC=O.
What is the InChIKey of N-chloro-N-methyl-4-oxobutanamide?
The InChIKey is NMCVQDLZYAVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3.
What are the key properties of N-chloro-N-methyl-4-oxobutanamide?
N-chloro-N-methyl-4-oxobutanamide has a molecular weight of 149.58 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-methyl-4-oxobutanamide is sourced from PubChem (CID 143696835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).