2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C7H12ClNO — CID 22117965

IUPAC2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)C1COC(CCl)=N1
InChIInChI=1S/C7H12ClNO/c1-5(2)6-4-10-7(3-8)9-6/h5-6H,3-4H2,1-2H3
InChIKeySTHGZAOXDUOTAD-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.68
Rot. Bonds2

About 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 22117965) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID22117965
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)C1COC(CCl)=N1
InChIInChI=1S/C7H12ClNO/c1-5(2)6-4-10-7(3-8)9-6/h5-6H,3-4H2,1-2H3
InChIKeySTHGZAOXDUOTAD-UHFFFAOYSA-N
XLogP1.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.68
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 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 22117965) is 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)C1COC(CCl)=N1.
What is the InChIKey of 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is STHGZAOXDUOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5(2)6-4-10-7(3-8)9-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 161.63 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 22117965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).