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

C16H19ClN2O — CID 106826447

IUPAC2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(C(Cl)c3ccccc3)o2)CCCCC1
InChIInChI=1S/C16H19ClN2O/c1-16(10-6-3-7-11-16)15-19-18-14(20-15)13(17)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyNQUIKFVYQPDWMT-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.62
Rot. Bonds3

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

2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole (PubChem CID 106826447) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole
PubChem CID106826447
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole
SMILESCC1(c2nnc(C(Cl)c3ccccc3)o2)CCCCC1
InChIInChI=1S/C16H19ClN2O/c1-16(10-6-3-7-11-16)15-19-18-14(20-15)13(17)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3
InChIKeyNQUIKFVYQPDWMT-UHFFFAOYSA-N
XLogP4.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole (CID 106826447) is 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole is CC1(c2nnc(C(Cl)c3ccccc3)o2)CCCCC1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole?
The InChIKey is NQUIKFVYQPDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-16(10-6-3-7-11-16)15-19-18-14(20-15)13(17)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole has a molecular weight of 290.79 g/mol, XLogP of 4.62, 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-(1-methylcyclohexyl)-1,3,4-oxadiazole is sourced from PubChem (CID 106826447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).