N-(2-chloroethyl)-3-oxobutanamide

C6H10ClNO2 — CID 3015258

IUPACN-(2-chloroethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCCl
InChIInChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)
InChIKeyTXICEFBDNMLWRL-UHFFFAOYSA-N
MW163.60 g/mol
LogP0.32
Rot. Bonds4

About N-(2-chloroethyl)-3-oxobutanamide

N-(2-chloroethyl)-3-oxobutanamide (PubChem CID 3015258) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-oxobutanamide
PubChem CID3015258
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC NameN-(2-chloroethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCCl
InChIInChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)
InChIKeyTXICEFBDNMLWRL-UHFFFAOYSA-N
XLogP0.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
N-(2-bromoethyl)-3-oxobutanamide
CID 21454933
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
N-butyl-3-oxobutanamide
CID 5161533
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
N-[3-(ethylamino)propyl]-3-oxobutanamide
CID 170655625
3-oxo-N-(2-sulfamoylethyl)butanamide
CID 60933288
N-[2-[di(propan-2-yl)amino]ethyl]-3-oxobutanamide
CID 18071565
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
N-(5-nitrosopentyl)-3-oxobutanamide
CID 88904521
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-oxobutanamide?
The IUPAC name of N-(2-chloroethyl)-3-oxobutanamide (CID 3015258) is N-(2-chloroethyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-chloroethyl)-3-oxobutanamide?
The canonical SMILES for N-(2-chloroethyl)-3-oxobutanamide is CC(=O)CC(=O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-3-oxobutanamide?
The InChIKey is TXICEFBDNMLWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10).
What are the key properties of N-(2-chloroethyl)-3-oxobutanamide?
N-(2-chloroethyl)-3-oxobutanamide has a molecular weight of 163.60 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-oxobutanamide is sourced from PubChem (CID 3015258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).