6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H10BrNO3 — CID 61097763

IUPAC6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1occc1C(Br)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H10BrNO3/c1-7-9(4-5-17-7)12(14)8-2-3-10-11(6-8)18-13(16)15-10/h2-6,12H,1H3,(H,15,16)
InChIKeyWJZORCQMZXSVMA-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.51
Rot. Bonds2

About 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61097763) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61097763
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1occc1C(Br)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H10BrNO3/c1-7-9(4-5-17-7)12(14)8-2-3-10-11(6-8)18-13(16)15-10/h2-6,12H,1H3,(H,15,16)
InChIKeyWJZORCQMZXSVMA-UHFFFAOYSA-N
XLogP3.51
TPSA59.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.51
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

6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[(2-bromofuran-3-yl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 106855347
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-[hydroxy-(3-methylfuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089347
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 61097763) is 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one is Cc1occc1C(Br)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WJZORCQMZXSVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-7-9(4-5-17-7)12(14)8-2-3-10-11(6-8)18-13(16)15-10/h2-6,12H,1H3,(H,15,16).
What are the key properties of 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 308.13 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61097763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).