5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole

C10H15ClN2O3 — CID 116740050

IUPAC5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C(C)Cl)n2)CCOCC1
InChIInChI=1S/C10H15ClN2O3/c1-7(11)8-12-9(13-16-8)10(14-2)3-5-15-6-4-10/h7H,3-6H2,1-2H3
InChIKeyMVLFJLRUJKCMTC-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.02
Rot. Bonds3

About 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole

5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole (PubChem CID 116740050) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
PubChem CID116740050
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C(C)Cl)n2)CCOCC1
InChIInChI=1S/C10H15ClN2O3/c1-7(11)8-12-9(13-16-8)10(14-2)3-5-15-6-4-10/h7H,3-6H2,1-2H3
InChIKeyMVLFJLRUJKCMTC-UHFFFAOYSA-N
XLogP2.02
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-3-(1-methoxycyclobutyl)-1,2,4-oxadiazole
CID 116701136
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899927
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901861
(1R)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915552
1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116742107
1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 116780738
3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 116781274
3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-amine
CID 116742083
1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 116742099
1,1-difluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116780737
2-methoxy-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109357
1-amino-1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116701498

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole (CID 116740050) is 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole is COC1(c2noc(C(C)Cl)n2)CCOCC1.
What is the InChIKey of 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is MVLFJLRUJKCMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3/c1-7(11)8-12-9(13-16-8)10(14-2)3-5-15-6-4-10/h7H,3-6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 246.69 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116740050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).