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

C12H11ClN2O2 — CID 62199935

IUPAC2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClCCc1nnc(-c2ccc3c(c2)CCO3)o1
InChIInChI=1S/C12H11ClN2O2/c13-5-3-11-14-15-12(17-11)9-1-2-10-8(7-9)4-6-16-10/h1-2,7H,3-6H2
InChIKeyWRDZJZISAXCPME-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.45
Rot. Bonds3

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

2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 62199935) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
PubChem CID62199935
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClCCc1nnc(-c2ccc3c(c2)CCO3)o1
InChIInChI=1S/C12H11ClN2O2/c13-5-3-11-14-15-12(17-11)9-1-2-10-8(7-9)4-6-16-10/h1-2,7H,3-6H2
InChIKeyWRDZJZISAXCPME-UHFFFAOYSA-N
XLogP2.45
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619620
2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
CID 55230879
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 39355727
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-(4-chlorophenyl)-5-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9126836
2-(2-chloroethyl)-5-pyridazin-4-yl-1,3,4-oxadiazole
CID 104669988
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 68663686
3-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571955
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole (CID 62199935) is 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is ClCCc1nnc(-c2ccc3c(c2)CCO3)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
The InChIKey is WRDZJZISAXCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-5-3-11-14-15-12(17-11)9-1-2-10-8(7-9)4-6-16-10/h1-2,7H,3-6H2.
What are the key properties of 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 250.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 62199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).