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

C14H12BrNO3 — CID 55054345

IUPAC6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1occc1C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H12BrNO3/c1-8-10(5-6-18-8)13(15)9-3-4-11-12(7-9)19-14(17)16(11)2/h3-7,13H,1-2H3
InChIKeyZENQCEYUDZSFFF-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.52
Rot. Bonds2

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

6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 55054345) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID55054345
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1occc1C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H12BrNO3/c1-8-10(5-6-18-8)13(15)9-3-4-11-12(7-9)19-14(17)16(11)2/h3-7,13H,1-2H3
InChIKeyZENQCEYUDZSFFF-UHFFFAOYSA-N
XLogP3.52
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(2-methylfuran-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62298684
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[hydroxy-(2-methylfuran-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300581
6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65312042
6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299317
6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62389619
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 55054345) is 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cc1occc1C(Br)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZENQCEYUDZSFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-10(5-6-18-8)13(15)9-3-4-11-12(7-9)19-14(17)16(11)2/h3-7,13H,1-2H3.
What are the key properties of 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 322.16 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 55054345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).