6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one

C12H14BrNO2 — CID 62299352

IUPAC6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C12H14BrNO2/c1-3-9(13)8-5-6-10-11(7-8)16-12(15)14(10)4-2/h5-7,9H,3-4H2,1-2H3
InChIKeyOZBUMKZHXNESKW-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.46
Rot. Bonds3

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

6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62299352) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62299352
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C12H14BrNO2/c1-3-9(13)8-5-6-10-11(7-8)16-12(15)14(10)4-2/h5-7,9H,3-4H2,1-2H3
InChIKeyOZBUMKZHXNESKW-UHFFFAOYSA-N
XLogP3.46
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.46
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-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
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
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
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
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one (CID 62299352) is 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one is CCC(Br)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is OZBUMKZHXNESKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-9(13)8-5-6-10-11(7-8)16-12(15)14(10)4-2/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 284.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).