2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol

C10H10BrNO2 — CID 116863243

IUPAC2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
SMILESCc1nc2ccc(C(O)CBr)cc2o1
InChIInChI=1S/C10H10BrNO2/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4,9,13H,5H2,1H3
InChIKeyNGBQVLPPONJWII-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.56
Rot. Bonds2

About 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol

2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol (PubChem CID 116863243) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol.

Molecular Properties

Compound Name2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
PubChem CID116863243
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
SMILESCc1nc2ccc(C(O)CBr)cc2o1
InChIInChI=1S/C10H10BrNO2/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4,9,13H,5H2,1H3
InChIKeyNGBQVLPPONJWII-UHFFFAOYSA-N
XLogP2.56
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 116863715
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
CID 116908843
1-(methylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 116955902
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
2-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116945511

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol?
The IUPAC name of 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol (CID 116863243) is 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol.
What is the SMILES notation for 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol?
The canonical SMILES for 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol is Cc1nc2ccc(C(O)CBr)cc2o1.
What is the InChIKey of 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol?
The InChIKey is NGBQVLPPONJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-12-8-3-2-7(9(13)5-11)4-10(8)14-6/h2-4,9,13H,5H2,1H3.
What are the key properties of 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol?
2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol has a molecular weight of 256.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol is sourced from PubChem (CID 116863243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).