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

C7H10ClNO — CID 2763291

IUPAC4-(chloromethyl)-2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1nc(CCl)co1
InChIInChI=1S/C7H10ClNO/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3
InChIKeyOPCOPSQQXAHCMD-UHFFFAOYSA-N
MW159.62 g/mol
LogP2.54
Rot. Bonds2

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

4-(chloromethyl)-2-propan-2-yl-1,3-oxazole (PubChem CID 2763291) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-propan-2-yl-1,3-oxazole
PubChem CID2763291
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name4-(chloromethyl)-2-propan-2-yl-1,3-oxazole
SMILESCC(C)c1nc(CCl)co1
InChIInChI=1S/C7H10ClNO/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3
InChIKeyOPCOPSQQXAHCMD-UHFFFAOYSA-N
XLogP2.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 52.54
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 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole (CID 2763291) is 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole is CC(C)c1nc(CCl)co1.
What is the InChIKey of 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole?
The InChIKey is OPCOPSQQXAHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole?
4-(chloromethyl)-2-propan-2-yl-1,3-oxazole has a molecular weight of 159.62 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 2763291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).