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

C13H13ClN2O2 — CID 63709734

IUPAC2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole
SMILESClCCc1nnc(C2CCOc3ccccc32)o1
InChIInChI=1S/C13H13ClN2O2/c14-7-5-12-15-16-13(18-12)10-6-8-17-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2
InChIKeyACWKRLOTJOAPQZ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.77
Rot. Bonds3

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

2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole (PubChem CID 63709734) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole
PubChem CID63709734
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole
SMILESClCCc1nnc(C2CCOc3ccccc32)o1
InChIInChI=1S/C13H13ClN2O2/c14-7-5-12-15-16-13(18-12)10-6-8-17-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2
InChIKeyACWKRLOTJOAPQZ-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

3-[5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55225505
4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole
CID 65406536
3-bromo-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 112571434
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096385
4-(3,4-dihydro-2H-chromen-4-yl)-2,6-dimethylphenol
CID 70119478
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
2-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 65414307
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 63710487

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole (CID 63709734) is 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole is ClCCc1nnc(C2CCOc3ccccc32)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole?
The InChIKey is ACWKRLOTJOAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-7-5-12-15-16-13(18-12)10-6-8-17-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2.
What are the key properties of 2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole has a molecular weight of 264.71 g/mol, XLogP of 2.77, 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-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 63709734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).