3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide

C11H18ClN3O2 — CID 145398456

IUPAC3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide
SMILESCNC=O.ClCc1noc(C2CCCCC2)n1
InChIInChI=1S/C9H13ClN2O.C2H5NO/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;1-3-2-4/h7H,1-6H2;2H,1H3,(H,3,4)
InChIKeyHRNJAOVFRRDAMM-UHFFFAOYSA-N
MW259.74 g/mol
LogP2.22
Rot. Bonds3

About 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide

3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide (PubChem CID 145398456) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide
PubChem CID145398456
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide
SMILESCNC=O.ClCc1noc(C2CCCCC2)n1
InChIInChI=1S/C9H13ClN2O.C2H5NO/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;1-3-2-4/h7H,1-6H2;2H,1H3,(H,3,4)
InChIKeyHRNJAOVFRRDAMM-UHFFFAOYSA-N
XLogP2.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 62342162
2-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)-N-methylacetamide
CID 71970446
N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]propan-2-amine
CID 62343969
2-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methylamino]-2-methylpropane-1,3-diol
CID 75436511
2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine;hydrochloride
CID 53433662
3-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-methylpyrrolidin-2-one
CID 127623579
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 167874709
5-cyclohexyl-3-[(3-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole
CID 146130161
2-cyclohexyl-N-[4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]acetamide
CID 120868220
3-[[(E)-3-chloro-2-methylprop-2-enyl]sulfonylmethyl]-5-cyclobutyl-1,2,4-oxadiazole
CID 146140847
N-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 50754933
(2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methyloxolane-2-carboxamide
CID 126446991

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide?
The IUPAC name of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide (CID 145398456) is 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide.
What is the SMILES notation for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide?
The canonical SMILES for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide is CNC=O.ClCc1noc(C2CCCCC2)n1.
What is the InChIKey of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide?
The InChIKey is HRNJAOVFRRDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O.C2H5NO/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;1-3-2-4/h7H,1-6H2;2H,1H3,(H,3,4).
What are the key properties of 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide?
3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide has a molecular weight of 259.74 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole;N-methylformamide is sourced from PubChem (CID 145398456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).