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

C11H12BrNO — CID 15662276

IUPAC5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C11H12BrNO/c1-7(2)11-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,7H,6H2,1-2H3
InChIKeyFPZNYJCUILCTII-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.85
Rot. Bonds2

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

5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole (PubChem CID 15662276) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
PubChem CID15662276
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C11H12BrNO/c1-7(2)11-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,7H,6H2,1-2H3
InChIKeyFPZNYJCUILCTII-UHFFFAOYSA-N
XLogP3.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621
5-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazole
CID 84678196
(2-propan-2-yl-1,3-benzoxazol-6-yl)methanamine
CID 82357425
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
N-(5-methylhexan-2-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745091
N-(3-methylbutyl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 43745087
5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
CID 130863160
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole (CID 15662276) is 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole is CC(C)c1nc2cc(CBr)ccc2o1.
What is the InChIKey of 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is FPZNYJCUILCTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7(2)11-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole?
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 254.13 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 15662276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).