3-(3-chloropropyl)-1,2-oxazole

C6H8ClNO — CID 134983870

IUPAC3-(3-chloropropyl)-1,2-oxazole
SMILESClCCCc1ccon1
InChIInChI=1S/C6H8ClNO/c7-4-1-2-6-3-5-9-8-6/h3,5H,1-2,4H2
InChIKeyMTIWJZPHASMHGP-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.85
Rot. Bonds3

About 3-(3-chloropropyl)-1,2-oxazole

3-(3-chloropropyl)-1,2-oxazole (PubChem CID 134983870) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chloropropyl)-1,2-oxazole
PubChem CID134983870
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name3-(3-chloropropyl)-1,2-oxazole
SMILESClCCCc1ccon1
InChIInChI=1S/C6H8ClNO/c7-4-1-2-6-3-5-9-8-6/h3,5H,1-2,4H2
InChIKeyMTIWJZPHASMHGP-UHFFFAOYSA-N
XLogP1.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-1,2-oxazole?
The IUPAC name of 3-(3-chloropropyl)-1,2-oxazole (CID 134983870) is 3-(3-chloropropyl)-1,2-oxazole.
What is the SMILES notation for 3-(3-chloropropyl)-1,2-oxazole?
The canonical SMILES for 3-(3-chloropropyl)-1,2-oxazole is ClCCCc1ccon1.
What is the InChIKey of 3-(3-chloropropyl)-1,2-oxazole?
The InChIKey is MTIWJZPHASMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-4-1-2-6-3-5-9-8-6/h3,5H,1-2,4H2.
What are the key properties of 3-(3-chloropropyl)-1,2-oxazole?
3-(3-chloropropyl)-1,2-oxazole has a molecular weight of 145.59 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1,2-oxazole is sourced from PubChem (CID 134983870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).