2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone

C10H8BrNO3 — CID 131319792

IUPAC2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
SMILESO=C(CBr)c1cccc2nc(CO)oc12
InChIInChI=1S/C10H8BrNO3/c11-4-8(14)6-2-1-3-7-10(6)15-9(5-13)12-7/h1-3,13H,4-5H2
InChIKeyBXXJMBQQIXXGPN-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.90
Rot. Bonds3

About 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone

2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone (PubChem CID 131319792) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
PubChem CID131319792
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
SMILESO=C(CBr)c1cccc2nc(CO)oc12
InChIInChI=1S/C10H8BrNO3/c11-4-8(14)6-2-1-3-7-10(6)15-9(5-13)12-7/h1-3,13H,4-5H2
InChIKeyBXXJMBQQIXXGPN-UHFFFAOYSA-N
XLogP1.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-ethyl-1,3-benzoxazol-7-yl)ethanone
CID 131465086
2-bromo-1-(2-fluoro-1,3-benzoxazol-7-yl)ethanone
CID 130938708
2-(hydroxymethyl)-1,3-benzoxazol-7-ol
CID 130894821
(7-chloro-1,3-benzoxazol-2-yl)methanol
CID 130132807
(7-iodo-1,3-benzoxazol-2-yl)methanol
CID 131052024
[7-(difluoromethyl)-1,3-benzoxazol-2-yl]methanol
CID 131092416
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
CID 130792934
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
2-[(4-fluorophenyl)methyl]-1,3-benzoxazole-7-carboxylic acid
CID 81345728
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone (CID 131319792) is 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone is O=C(CBr)c1cccc2nc(CO)oc12.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone?
The InChIKey is BXXJMBQQIXXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-4-8(14)6-2-1-3-7-10(6)15-9(5-13)12-7/h1-3,13H,4-5H2.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone?
2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone has a molecular weight of 270.08 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone is sourced from PubChem (CID 131319792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).