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

C12H8BrNO3 — CID 61098364

IUPAC6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3ccco3)cc2o1
InChIInChI=1S/C12H8BrNO3/c13-11(9-2-1-5-16-9)7-3-4-8-10(6-7)17-12(15)14-8/h1-6,11H,(H,14,15)
InChIKeyPFGJOUTWSJRORZ-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.20
Rot. Bonds2

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

6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61098364) has the molecular formula C12H8BrNO3 and a molecular weight of 294.10 g/mol. Its IUPAC name is 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61098364
Molecular FormulaC12H8BrNO3
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3ccco3)cc2o1
InChIInChI=1S/C12H8BrNO3/c13-11(9-2-1-5-16-9)7-3-4-8-10(6-7)17-12(15)14-8/h1-6,11H,(H,14,15)
InChIKeyPFGJOUTWSJRORZ-UHFFFAOYSA-N
XLogP3.20
TPSA59.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.20
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-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
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-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-[(2-bromofuran-3-yl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 106855347

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 61098364) is 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)c3ccco3)cc2o1.
What is the InChIKey of 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is PFGJOUTWSJRORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO3/c13-11(9-2-1-5-16-9)7-3-4-8-10(6-7)17-12(15)14-8/h1-6,11H,(H,14,15).
What are the key properties of 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 294.10 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61098364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).