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

C15H20BrNO2 — CID 114876162

IUPAC6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCC(C)CC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C15H20BrNO2/c1-4-10(3)8-12(16)11-6-7-13-14(9-11)19-15(18)17(13)5-2/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyZVBSIVRBCLBGQM-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.49
Rot. Bonds5

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

6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 114876162) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID114876162
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCC(C)CC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C15H20BrNO2/c1-4-10(3)8-12(16)11-6-7-13-14(9-11)19-15(18)17(13)5-2/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyZVBSIVRBCLBGQM-UHFFFAOYSA-N
XLogP4.49
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474
6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
CID 63444181
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62677655
6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one (CID 114876162) is 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one is CCC(C)CC(Br)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is ZVBSIVRBCLBGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-4-10(3)8-12(16)11-6-7-13-14(9-11)19-15(18)17(13)5-2/h6-7,9-10,12H,4-5,8H2,1-3H3.
What are the key properties of 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 326.23 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 114876162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).