6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one

C15H20BrNO2 — CID 62679611

IUPAC6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)C(C)(C)CC)ccc21
InChIInChI=1S/C15H20BrNO2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6H2,1-4H3
InChIKeyWYCORVBJHWCZRB-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.49
Rot. Bonds4

About 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one

6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62679611) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62679611
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)C(C)(C)CC)ccc21
InChIInChI=1S/C15H20BrNO2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6H2,1-4H3
InChIKeyWYCORVBJHWCZRB-UHFFFAOYSA-N
XLogP4.49
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.49
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-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62677655
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474
6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
CID 63444181
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297645
3-ethyl-6-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-1,3-benzoxazol-2-one
CID 79660190
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one (CID 62679611) is 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Br)C(C)(C)CC)ccc21.
What is the InChIKey of 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is WYCORVBJHWCZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-5-15(3,4)13(16)10-7-8-11-12(9-10)19-14(18)17(11)6-2/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 326.23 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62679611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).