5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole

C9H10ClN3O — CID 91811897

IUPAC5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole
SMILESCCn1cccc1-c1noc(CCl)n1
InChIInChI=1S/C9H10ClN3O/c1-2-13-5-3-4-7(13)9-11-8(6-10)14-12-9/h3-5H,2,6H2,1H3
InChIKeyNEJPPAQVGJULJJ-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.30
Rot. Bonds3

About 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole (PubChem CID 91811897) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole
PubChem CID91811897
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole
SMILESCCn1cccc1-c1noc(CCl)n1
InChIInChI=1S/C9H10ClN3O/c1-2-13-5-3-4-7(13)9-11-8(6-10)14-12-9/h3-5H,2,6H2,1H3
InChIKeyNEJPPAQVGJULJJ-UHFFFAOYSA-N
XLogP2.30
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 91818205
5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole
CID 178101032
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
N-methyl-1-[3-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 91811891
5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847485
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
CID 54847456
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636
5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
1-[3-[1-(2-methoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 121199861
3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
CID 54847487
5-(chloromethyl)-3-(3-fluoro-2-pyridinyl)-1,2,4-oxadiazole
CID 178101047
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
CID 137213742

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole (CID 91811897) is 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole is CCn1cccc1-c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole?
The InChIKey is NEJPPAQVGJULJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-2-13-5-3-4-7(13)9-11-8(6-10)14-12-9/h3-5H,2,6H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole has a molecular weight of 211.65 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 91811897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).