3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one

C10H7Br4NO2 — CID 619949

IUPAC3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC(Br)(Br)C(Br)Br
InChIInChI=1S/C10H7Br4NO2/c11-8(12)10(13,14)5-15-6-3-1-2-4-7(6)17-9(15)16/h1-4,8H,5H2
InChIKeyYLXAPUYLIVQMHR-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.20
Rot. Bonds3

About 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one

3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one (PubChem CID 619949) has the molecular formula C10H7Br4NO2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one
PubChem CID619949
Molecular FormulaC10H7Br4NO2
Molecular Weight492.79 g/mol
Exact Mass488.72
IUPAC Name3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC(Br)(Br)C(Br)Br
InChIInChI=1S/C10H7Br4NO2/c11-8(12)10(13,14)5-15-6-3-1-2-4-7(6)17-9(15)16/h1-4,8H,5H2
InChIKeyYLXAPUYLIVQMHR-UHFFFAOYSA-N
XLogP4.20
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.20
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

(2-oxo-1,3-benzoxazol-3-yl)methanesulfonamide
CID 69238074
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
3-(2-amino-2-cyclopentylethyl)-1,3-benzoxazol-2-one
CID 104747231
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one
CID 114228581
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505
2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N'-hydroxy-2-(2-oxo-1,3-benzoxazol-3-yl)ethanimidamide
CID 44721311
3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-benzoxazol-2-one
CID 33268212
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylic acid
CID 43477614

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one (CID 619949) is 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CC(Br)(Br)C(Br)Br.
What is the InChIKey of 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one?
The InChIKey is YLXAPUYLIVQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br4NO2/c11-8(12)10(13,14)5-15-6-3-1-2-4-7(6)17-9(15)16/h1-4,8H,5H2.
What are the key properties of 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one?
3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one has a molecular weight of 492.79 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3-tetrabromopropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 619949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).