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

C12H18ClN3O3 — CID 89193218

IUPAC2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide
SMILESNC(=O)C(CC1CCCO1)c1cn(CCCl)c(=O)[nH]1
InChIInChI=1S/C12H18ClN3O3/c13-3-4-16-7-10(15-12(16)18)9(11(14)17)6-8-2-1-5-19-8/h7-9H,1-6H2,(H2,14,17)(H,15,18)
InChIKeyYWZVEXPRVKOIAZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP0.55
Rot. Bonds6

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

2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide (PubChem CID 89193218) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide
PubChem CID89193218
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide
SMILESNC(=O)C(CC1CCCO1)c1cn(CCCl)c(=O)[nH]1
InChIInChI=1S/C12H18ClN3O3/c13-3-4-16-7-10(15-12(16)18)9(11(14)17)6-8-2-1-5-19-8/h7-9H,1-6H2,(H2,14,17)(H,15,18)
InChIKeyYWZVEXPRVKOIAZ-UHFFFAOYSA-N
XLogP0.55
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-(oxolan-2-yl)propanamide?
The IUPAC name of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide (CID 89193218) is 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide is NC(=O)C(CC1CCCO1)c1cn(CCCl)c(=O)[nH]1.
What is the InChIKey of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide?
The InChIKey is YWZVEXPRVKOIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c13-3-4-16-7-10(15-12(16)18)9(11(14)17)6-8-2-1-5-19-8/h7-9H,1-6H2,(H2,14,17)(H,15,18).
What are the key properties of 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide?
2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide has a molecular weight of 287.75 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroethyl)-2-oxo-1H-imidazol-5-yl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 89193218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).