N,N-diethyl-3-oxobutanamide;hydrochloride

C8H16ClNO2 — CID 3020440

IUPACN,N-diethyl-3-oxobutanamide;hydrochloride
SMILESCCN(CC)C(=O)CC(C)=O.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-4-9(5-2)8(11)6-7(3)10;/h4-6H2,1-3H3;1H
InChIKeyCJCNCCAZYAUMAB-UHFFFAOYSA-N
MW193.67 g/mol
LogP1.26
Rot. Bonds4

About N,N-diethyl-3-oxobutanamide;hydrochloride

N,N-diethyl-3-oxobutanamide;hydrochloride (PubChem CID 3020440) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is N,N-diethyl-3-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-3-oxobutanamide;hydrochloride
PubChem CID3020440
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC NameN,N-diethyl-3-oxobutanamide;hydrochloride
SMILESCCN(CC)C(=O)CC(C)=O.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-4-9(5-2)8(11)6-7(3)10;/h4-6H2,1-3H3;1H
InChIKeyCJCNCCAZYAUMAB-UHFFFAOYSA-N
XLogP1.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-oxobutanamide;hydrochloride?
The IUPAC name of N,N-diethyl-3-oxobutanamide;hydrochloride (CID 3020440) is N,N-diethyl-3-oxobutanamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-3-oxobutanamide;hydrochloride?
The canonical SMILES for N,N-diethyl-3-oxobutanamide;hydrochloride is CCN(CC)C(=O)CC(C)=O.Cl.
What is the InChIKey of N,N-diethyl-3-oxobutanamide;hydrochloride?
The InChIKey is CJCNCCAZYAUMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-4-9(5-2)8(11)6-7(3)10;/h4-6H2,1-3H3;1H.
What are the key properties of N,N-diethyl-3-oxobutanamide;hydrochloride?
N,N-diethyl-3-oxobutanamide;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-oxobutanamide;hydrochloride is sourced from PubChem (CID 3020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).