2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole

C12H13ClN2O2 — CID 39356122

IUPAC2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(CCCCl)o2)c1
InChIInChI=1S/C12H13ClN2O2/c1-16-10-5-2-4-9(8-10)12-15-14-11(17-12)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAGBZKMMODPYIGM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.92
Rot. Bonds5

About 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole

2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 39356122) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID39356122
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(CCCCl)o2)c1
InChIInChI=1S/C12H13ClN2O2/c1-16-10-5-2-4-9(8-10)12-15-14-11(17-12)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAGBZKMMODPYIGM-UHFFFAOYSA-N
XLogP2.92
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.92
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-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 62919288
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 39382548
2-[(3-ethoxyphenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655825
methyl N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 110321860
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propanamide
CID 110321801
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]pentanamide
CID 110321805
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole (CID 39356122) is 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole is COc1cccc(-c2nnc(CCCCl)o2)c1.
What is the InChIKey of 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is AGBZKMMODPYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-16-10-5-2-4-9(8-10)12-15-14-11(17-12)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 252.70 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 39356122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).