5-(bromomethyl)-3-propan-2-yl-1,2-oxazole

C7H10BrNO — CID 14852907

IUPAC5-(bromomethyl)-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc(CBr)on1
InChIInChI=1S/C7H10BrNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3
InChIKeyXPGUOAQTTSKMGE-UHFFFAOYSA-N
MW204.07 g/mol
LogP2.69
Rot. Bonds2

About 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole

5-(bromomethyl)-3-propan-2-yl-1,2-oxazole (PubChem CID 14852907) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-propan-2-yl-1,2-oxazole
PubChem CID14852907
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name5-(bromomethyl)-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc(CBr)on1
InChIInChI=1S/C7H10BrNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3
InChIKeyXPGUOAQTTSKMGE-UHFFFAOYSA-N
XLogP2.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 52.69
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 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole (CID 14852907) is 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole is CC(C)c1cc(CBr)on1.
What is the InChIKey of 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole?
The InChIKey is XPGUOAQTTSKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3.
What are the key properties of 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole?
5-(bromomethyl)-3-propan-2-yl-1,2-oxazole has a molecular weight of 204.07 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 14852907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).