(3-bromo-1-iodoprop-1-enyl)benzene

C9H8BrI — CID 54133042

IUPAC(3-bromo-1-iodoprop-1-enyl)benzene
SMILESBrCC=C(I)c1ccccc1
InChIInChI=1S/C9H8BrI/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyNVRYXWIPASYZQX-UHFFFAOYSA-N
MW322.97 g/mol
LogP3.86
Rot. Bonds2

About (3-bromo-1-iodoprop-1-enyl)benzene

(3-bromo-1-iodoprop-1-enyl)benzene (PubChem CID 54133042) has the molecular formula C9H8BrI and a molecular weight of 322.97 g/mol. Its IUPAC name is (3-bromo-1-iodoprop-1-enyl)benzene.

Molecular Properties

Compound Name(3-bromo-1-iodoprop-1-enyl)benzene
PubChem CID54133042
Molecular FormulaC9H8BrI
Molecular Weight322.97 g/mol
Exact Mass321.89
IUPAC Name(3-bromo-1-iodoprop-1-enyl)benzene
SMILESBrCC=C(I)c1ccccc1
InChIInChI=1S/C9H8BrI/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyNVRYXWIPASYZQX-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.97
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3-bromo-1-iodoprop-1-enyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
(3R,5Z)-6-iodo-6-phenylhexa-1,5-dien-3-ol
CID 102255977
(4-bromo-1-phenylbut-1-enyl)benzene
CID 10401774
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
[(E)-3-bromo-1-fluoroprop-1-en-2-yl]benzene
CID 70428664
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
(3-bromo-2-phenylprop-2-enyl)azanium
CID 163875643
1-[(Z)-1,4-dibromobut-2-en-2-yl]-4-phenylmethoxybenzene
CID 169094365
[(Z)-5-bromo-1-phenylpent-2-en-2-yl]benzene
CID 19703232
[(Z)-1-bromo-3-chloroprop-1-enyl]benzene
CID 23371515
1-bromobut-1-enylbenzene
CID 73187599
N-(3,3-diphenylprop-2-enyl)hydroxylamine
CID 10775571

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-iodoprop-1-enyl)benzene?
The IUPAC name of (3-bromo-1-iodoprop-1-enyl)benzene (CID 54133042) is (3-bromo-1-iodoprop-1-enyl)benzene.
What is the SMILES notation for (3-bromo-1-iodoprop-1-enyl)benzene?
The canonical SMILES for (3-bromo-1-iodoprop-1-enyl)benzene is BrCC=C(I)c1ccccc1.
What is the InChIKey of (3-bromo-1-iodoprop-1-enyl)benzene?
The InChIKey is NVRYXWIPASYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrI/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of (3-bromo-1-iodoprop-1-enyl)benzene?
(3-bromo-1-iodoprop-1-enyl)benzene has a molecular weight of 322.97 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-iodoprop-1-enyl)benzene is sourced from PubChem (CID 54133042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).