6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one

C14H18BrNO2 — CID 62298969

IUPAC6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CC)C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H18BrNO2/c1-4-9(5-2)13(15)10-6-7-11-12(8-10)18-14(17)16(11)3/h6-9,13H,4-5H2,1-3H3
InChIKeyYNLUOXOEONTYGA-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.00
Rot. Bonds4

About 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one

6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62298969) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID62298969
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CC)C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H18BrNO2/c1-4-9(5-2)13(15)10-6-7-11-12(8-10)18-14(17)16(11)3/h6-9,13H,4-5H2,1-3H3
InChIKeyYNLUOXOEONTYGA-UHFFFAOYSA-N
XLogP4.00
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one (CID 62298969) is 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one is CCC(CC)C(Br)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is YNLUOXOEONTYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-4-9(5-2)13(15)10-6-7-11-12(8-10)18-14(17)16(11)3/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 312.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).