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

C13H13ClN2O2 — CID 102660966

IUPAC3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H13ClN2O2/c1-8(14)12-15-13(18-16-12)10-6-7-17-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3
InChIKeyJEZYPKGJHRFHBK-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.28
Rot. Bonds2

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

3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole (PubChem CID 102660966) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
PubChem CID102660966
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H13ClN2O2/c1-8(14)12-15-13(18-16-12)10-6-7-17-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3
InChIKeyJEZYPKGJHRFHBK-UHFFFAOYSA-N
XLogP3.28
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 63710487
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096385
3-bromo-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 112571434
5-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 97011260
5-(1-chloroethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-4-methylpyrimidine
CID 65406034
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65405097
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404496
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65404677
3-(benzimidazol-1-ylmethyl)-5-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,4-oxadiazole
CID 100675712
3-(3,4-dihydro-2H-chromen-4-yl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914990
1-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 65414507

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole (CID 102660966) is 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole is CC(Cl)c1noc(C2CCOc3ccccc32)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole?
The InChIKey is JEZYPKGJHRFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8(14)12-15-13(18-16-12)10-6-7-17-11-5-3-2-4-9(10)11/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole has a molecular weight of 264.71 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102660966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).