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'}

Analyze 6-(bromomethyl)-2-butyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
CID 118825667
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
2-pentyl-1,3-benzoxazole
CID 23425
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
CID 163207320
N-(2-butyl-1,3-benzoxazol-6-yl)-4-methylbenzenesulfonamide
CID 169370870
[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate
CID 166884371
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366

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).