2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole

C13H13ClN2O — CID 43164952

IUPAC2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole
SMILESCC1CC1c1nnc(C(Cl)c2ccccc2)o1
InChIInChI=1S/C13H13ClN2O/c1-8-7-10(8)12-15-16-13(17-12)11(14)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyOFDVLOVIFQWPPF-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.52
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole

2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole (PubChem CID 43164952) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole
PubChem CID43164952
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole
SMILESCC1CC1c1nnc(C(Cl)c2ccccc2)o1
InChIInChI=1S/C13H13ClN2O/c1-8-7-10(8)12-15-16-13(17-12)11(14)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3
InChIKeyOFDVLOVIFQWPPF-UHFFFAOYSA-N
XLogP3.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.52
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

2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole
CID 61364920
2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
CID 66476275
N-[[5-(2-methylcyclopentyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]ethanamine
CID 107183233
2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
CID 93298279
N-methyl-1-[5-(2-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62859270
2-[chloro(phenyl)methyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 43245591
2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole
CID 55091885
2-[chloro(phenyl)methyl]-5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole
CID 79802151
2-[(S)-methoxy(phenyl)methyl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
CID 125419425
N-methyl-1-[5-(5-methyloxolan-2-yl)-1,3,4-oxadiazol-2-yl]-1-phenylmethanamine
CID 81327117
2-[chloro(phenyl)methyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 43245573
2-[(2S,3S)-2-phenyloxolan-3-yl]-5-(1-thiophen-3-ylethyl)-1,3,4-oxadiazole
CID 154753594

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole (CID 43164952) is 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole is CC1CC1c1nnc(C(Cl)c2ccccc2)o1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole?
The InChIKey is OFDVLOVIFQWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-7-10(8)12-15-16-13(17-12)11(14)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole has a molecular weight of 248.71 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43164952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).