2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide

C8H12ClN3O2 — CID 89193217

IUPAC2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide
SMILESCC(C(N)=O)c1cn(CCCl)c(=O)[nH]1
InChIInChI=1S/C8H12ClN3O2/c1-5(7(10)13)6-4-12(3-2-9)8(14)11-6/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,14)
InChIKeyOWTQGWNNZWGMHQ-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.00
Rot. Bonds4

About 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide

2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide (PubChem CID 89193217) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide
PubChem CID89193217
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide
SMILESCC(C(N)=O)c1cn(CCCl)c(=O)[nH]1
InChIInChI=1S/C8H12ClN3O2/c1-5(7(10)13)6-4-12(3-2-9)8(14)11-6/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,14)
InChIKeyOWTQGWNNZWGMHQ-UHFFFAOYSA-N
XLogP0.00
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide?
The IUPAC name of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide (CID 89193217) is 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide is CC(C(N)=O)c1cn(CCCl)c(=O)[nH]1.
What is the InChIKey of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide?
The InChIKey is OWTQGWNNZWGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5(7(10)13)6-4-12(3-2-9)8(14)11-6/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,14).
What are the key properties of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide?
2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide has a molecular weight of 217.66 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]propanamide is sourced from PubChem (CID 89193217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).