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

C13H13ClN2O2 — CID 55230879

IUPAC2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(-c2ccc3c(c2)COC3)o1
InChIInChI=1S/C13H13ClN2O2/c14-5-1-2-12-15-16-13(18-12)9-3-4-10-7-17-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2
InChIKeyAXVFFVUSECENGQ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.94
Rot. Bonds4

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

2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole (PubChem CID 55230879) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
PubChem CID55230879
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(-c2ccc3c(c2)COC3)o1
InChIInChI=1S/C13H13ClN2O2/c14-5-1-2-12-15-16-13(18-12)9-3-4-10-7-17-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2
InChIKeyAXVFFVUSECENGQ-UHFFFAOYSA-N
XLogP2.94
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.94
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

[5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 63742857
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
CID 62199935
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(3-chloropropyl)-5-thiophen-3-yl-1,3,4-oxadiazole
CID 43513413
2-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 62919288
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(2-chloroethyl)-5-pyridazin-4-yl-1,3,4-oxadiazole
CID 104669988
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole (CID 55230879) is 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole is ClCCCc1nnc(-c2ccc3c(c2)COC3)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole?
The InChIKey is AXVFFVUSECENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-5-1-2-12-15-16-13(18-12)9-3-4-10-7-17-8-11(10)6-9/h3-4,6H,1-2,5,7-8H2.
What are the key properties of 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole has a molecular weight of 264.71 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 55230879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).