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

C13H13ClN2O2 — CID 65415288

IUPAC5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
SMILESClCCc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C13H13ClN2O2/c14-6-5-12-15-13(16-18-12)10-7-9-3-1-2-4-11(9)17-8-10/h1-4,10H,5-8H2
InChIKeyLDDBIZXXJUGUEO-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.57
Rot. Bonds3

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

5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole (PubChem CID 65415288) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
PubChem CID65415288
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole
SMILESClCCc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C13H13ClN2O2/c14-6-5-12-15-13(16-18-12)10-7-9-3-1-2-4-11(9)17-8-10/h1-4,10H,5-8H2
InChIKeyLDDBIZXXJUGUEO-UHFFFAOYSA-N
XLogP2.57
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.57
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

N-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65412889
1-cyclopropyl-2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65406253
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81066199
1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65412686
(1R)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904201
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65406042
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900174
4-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239500
(1S)-1-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899509
2-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 65412681
3-(3,4-dihydro-2H-chromen-3-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900644
(3R,5R)-5-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912368

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole (CID 65415288) is 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole is ClCCc1nc(C2COc3ccccc3C2)no1.
What is the InChIKey of 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole?
The InChIKey is LDDBIZXXJUGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-6-5-12-15-13(16-18-12)10-7-9-3-1-2-4-11(9)17-8-10/h1-4,10H,5-8H2.
What are the key properties of 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole has a molecular weight of 264.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 65415288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).