1,1,2,3,3-pentabromoprop-2-enoxybenzene

C9H5Br5O — CID 57144642

IUPAC1,1,2,3,3-pentabromoprop-2-enoxybenzene
SMILESBrC(Br)=C(Br)C(Br)(Br)Oc1ccccc1
InChIInChI=1S/C9H5Br5O/c10-7(8(11)12)9(13,14)15-6-4-2-1-3-5-6/h1-5H
InChIKeyBNTCAFOMVYXGSP-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.86
Rot. Bonds3

About 1,1,2,3,3-pentabromoprop-2-enoxybenzene

1,1,2,3,3-pentabromoprop-2-enoxybenzene (PubChem CID 57144642) has the molecular formula C9H5Br5O and a molecular weight of 528.66 g/mol. Its IUPAC name is 1,1,2,3,3-pentabromoprop-2-enoxybenzene.

Molecular Properties

Compound Name1,1,2,3,3-pentabromoprop-2-enoxybenzene
PubChem CID57144642
Molecular FormulaC9H5Br5O
Molecular Weight528.66 g/mol
Exact Mass523.63
IUPAC Name1,1,2,3,3-pentabromoprop-2-enoxybenzene
SMILESBrC(Br)=C(Br)C(Br)(Br)Oc1ccccc1
InChIInChI=1S/C9H5Br5O/c10-7(8(11)12)9(13,14)15-6-4-2-1-3-5-6/h1-5H
InChIKeyBNTCAFOMVYXGSP-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-2-phenoxyacetic acid
CID 154192322
triiodomethoxybenzene
CID 70252618
3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
CID 141301187
trifluoromethoxybenzene
CID 157402708
triphenoxymethylphosphane
CID 18472089
2-(1,1-diphenoxyethyl)phenol
CID 66866287
1-chloro-1-phenoxyethanol
CID 66681023
(1,2-diphenoxy-1,2,2-triphenylethyl)benzene
CID 10164874
trifluoromethoxybenzene fluoride
CID 158305019
(2-bromo-1,1-diphenoxyethyl)silane
CID 173116529
(2-bromo-1,1-difluoroethoxy)benzene
CID 141224533
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentabromoprop-2-enoxybenzene?
The IUPAC name of 1,1,2,3,3-pentabromoprop-2-enoxybenzene (CID 57144642) is 1,1,2,3,3-pentabromoprop-2-enoxybenzene.
What is the SMILES notation for 1,1,2,3,3-pentabromoprop-2-enoxybenzene?
The canonical SMILES for 1,1,2,3,3-pentabromoprop-2-enoxybenzene is BrC(Br)=C(Br)C(Br)(Br)Oc1ccccc1.
What is the InChIKey of 1,1,2,3,3-pentabromoprop-2-enoxybenzene?
The InChIKey is BNTCAFOMVYXGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br5O/c10-7(8(11)12)9(13,14)15-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1,1,2,3,3-pentabromoprop-2-enoxybenzene?
1,1,2,3,3-pentabromoprop-2-enoxybenzene has a molecular weight of 528.66 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentabromoprop-2-enoxybenzene is sourced from PubChem (CID 57144642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).