1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene

C9H8BrI — CID 102257865

IUPAC1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene
SMILESCc1cccc(/C(I)=C/Br)c1
InChIInChI=1S/C9H8BrI/c1-7-3-2-4-8(5-7)9(11)6-10/h2-6H,1H3/b9-6-
InChIKeyAIILXVSOFMFTKC-TWGQIWQCSA-N
MW322.97 g/mol
LogP4.12
Rot. Bonds1

About 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene

1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene (PubChem CID 102257865) has the molecular formula C9H8BrI and a molecular weight of 322.97 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene
PubChem CID102257865
Molecular FormulaC9H8BrI
Molecular Weight322.97 g/mol
Exact Mass321.89
IUPAC Name1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene
SMILESCc1cccc(/C(I)=C/Br)c1
InChIInChI=1S/C9H8BrI/c1-7-3-2-4-8(5-7)9(11)6-10/h2-6H,1H3/b9-6-
InChIKeyAIILXVSOFMFTKC-TWGQIWQCSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.97
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(1-phenylprop-1-enyl)benzene
CID 54065155
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
1-methyl-3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzene
CID 174069312
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
3-methylbenzenecarboselenoic Se-acid
CID 166513879
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene?
The IUPAC name of 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene (CID 102257865) is 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene.
What is the SMILES notation for 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene?
The canonical SMILES for 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene is Cc1cccc(/C(I)=C/Br)c1.
What is the InChIKey of 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene?
The InChIKey is AIILXVSOFMFTKC-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H8BrI/c1-7-3-2-4-8(5-7)9(11)6-10/h2-6H,1H3/b9-6-.
What are the key properties of 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene?
1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene has a molecular weight of 322.97 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene is sourced from PubChem (CID 102257865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).