2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole

C13H13ClN2O — CID 43419715

IUPAC2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(-c2ccc3c(c2)CCC3)o1
InChIInChI=1S/C13H13ClN2O/c1-8(14)12-15-16-13(17-12)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3
InChIKeyGHMUBYBSYIAEKX-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.53
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole (PubChem CID 43419715) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole
PubChem CID43419715
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(-c2ccc3c(c2)CCC3)o1
InChIInChI=1S/C13H13ClN2O/c1-8(14)12-15-16-13(17-12)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3
InChIKeyGHMUBYBSYIAEKX-UHFFFAOYSA-N
XLogP3.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.53
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-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole (CID 43419715) is 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole is CC(Cl)c1nnc(-c2ccc3c(c2)CCC3)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole?
The InChIKey is GHMUBYBSYIAEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8(14)12-15-16-13(17-12)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole has a molecular weight of 248.71 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 43419715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).