3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole

C12H21ClN2O — CID 102661256

IUPAC3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
SMILESCC(Cc1nc(C(C)Cl)no1)CC(C)(C)C
InChIInChI=1S/C12H21ClN2O/c1-8(7-12(3,4)5)6-10-14-11(9(2)13)15-16-10/h8-9H,6-7H2,1-5H3
InChIKeyONZHBMYUGIKMSN-UHFFFAOYSA-N
MW244.77 g/mol
LogP3.98
Rot. Bonds4

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

3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole (PubChem CID 102661256) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
PubChem CID102661256
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
SMILESCC(Cc1nc(C(C)Cl)no1)CC(C)(C)C
InChIInChI=1S/C12H21ClN2O/c1-8(7-12(3,4)5)6-10-14-11(9(2)13)15-16-10/h8-9H,6-7H2,1-5H3
InChIKeyONZHBMYUGIKMSN-UHFFFAOYSA-N
XLogP3.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-1-[5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635083
2,2-dimethyl-1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 114876392
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
3-pyrrolidin-2-yl-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole
CID 55205851
1-[5-(2,3,3-trimethylbutyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096173
1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660564
5-(4,4-dimethylpentyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 129255475
2-[5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971802
1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
CID 116703950
3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 103096074
2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
CID 114771629
3,3-dimethyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347721

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole (CID 102661256) is 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole is CC(Cc1nc(C(C)Cl)no1)CC(C)(C)C.
What is the InChIKey of 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
The InChIKey is ONZHBMYUGIKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-8(7-12(3,4)5)6-10-14-11(9(2)13)15-16-10/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole has a molecular weight of 244.77 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).