6-(bromomethyl)-2-butyl-1,3-benzoxazole

C12H14BrNO — CID 146453858

IUPAC6-(bromomethyl)-2-butyl-1,3-benzoxazole
SMILESCCCCc1nc2ccc(CBr)cc2o1
InChIInChI=1S/C12H14BrNO/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h5-7H,2-4,8H2,1H3
InChIKeyBBPDBTLEORXXGO-UHFFFAOYSA-N
MW268.15 g/mol
LogP4.07
Rot. Bonds4

About 6-(bromomethyl)-2-butyl-1,3-benzoxazole

6-(bromomethyl)-2-butyl-1,3-benzoxazole (PubChem CID 146453858) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 6-(bromomethyl)-2-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-(bromomethyl)-2-butyl-1,3-benzoxazole
PubChem CID146453858
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name6-(bromomethyl)-2-butyl-1,3-benzoxazole
SMILESCCCCc1nc2ccc(CBr)cc2o1
InChIInChI=1S/C12H14BrNO/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h5-7H,2-4,8H2,1H3
InChIKeyBBPDBTLEORXXGO-UHFFFAOYSA-N
XLogP4.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 54.07
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 6-(bromomethyl)-2-butyl-1,3-benzoxazole?
The IUPAC name of 6-(bromomethyl)-2-butyl-1,3-benzoxazole (CID 146453858) is 6-(bromomethyl)-2-butyl-1,3-benzoxazole.
What is the SMILES notation for 6-(bromomethyl)-2-butyl-1,3-benzoxazole?
The canonical SMILES for 6-(bromomethyl)-2-butyl-1,3-benzoxazole is CCCCc1nc2ccc(CBr)cc2o1.
What is the InChIKey of 6-(bromomethyl)-2-butyl-1,3-benzoxazole?
The InChIKey is BBPDBTLEORXXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-2-3-4-12-14-10-6-5-9(8-13)7-11(10)15-12/h5-7H,2-4,8H2,1H3.
What are the key properties of 6-(bromomethyl)-2-butyl-1,3-benzoxazole?
6-(bromomethyl)-2-butyl-1,3-benzoxazole has a molecular weight of 268.15 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-butyl-1,3-benzoxazole is sourced from PubChem (CID 146453858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).