1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene

C16H16I4 — CID 67650229

IUPAC1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene
SMILESICc1cccc(CI)c1.ICc1ccccc1CI
InChIInChI=1S/2C8H8I2/c9-5-7-2-1-3-8(4-7)6-10;9-5-7-3-1-2-4-8(7)6-10/h2*1-4H,5-6H2
InChIKeyLVCYVALGYHFHKS-UHFFFAOYSA-N
MW715.92 g/mol
LogP7.11
Rot. Bonds4

About 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene

1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene (PubChem CID 67650229) has the molecular formula C16H16I4 and a molecular weight of 715.92 g/mol. Its IUPAC name is 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene.

Molecular Properties

Compound Name1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene
PubChem CID67650229
Molecular FormulaC16H16I4
Molecular Weight715.92 g/mol
Exact Mass715.74
IUPAC Name1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene
SMILESICc1cccc(CI)c1.ICc1ccccc1CI
InChIInChI=1S/2C8H8I2/c9-5-7-2-1-3-8(4-7)6-10;9-5-7-3-1-2-4-8(7)6-10/h2*1-4H,5-6H2
InChIKeyLVCYVALGYHFHKS-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.92
LogP ≤ 57.11
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'}

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Related Compounds

sodium;hydride;iodomethylbenzene
CID 173496893
1-(iodomethyl)-3-pentylbenzene
CID 89328512
1,3-bis(iodomethyl)-2-methylbenzene
CID 67628819
CID 142398136
CID 142398136
1-(iodomethyl)-3-prop-1-ynylbenzene
CID 70309665
iodomethylbenzene;toluene
CID 160571748
1,4-bis(iodomethyl)naphthalene
CID 139917317
1,2-difluoro-3-(iodomethyl)benzene
CID 64789130
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
CID 163476311
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
1,3-bis(fluoromethyl)benzene
CID 23234185

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene?
The IUPAC name of 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene (CID 67650229) is 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene.
What is the SMILES notation for 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene?
The canonical SMILES for 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene is ICc1cccc(CI)c1.ICc1ccccc1CI.
What is the InChIKey of 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene?
The InChIKey is LVCYVALGYHFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8I2/c9-5-7-2-1-3-8(4-7)6-10;9-5-7-3-1-2-4-8(7)6-10/h2*1-4H,5-6H2.
What are the key properties of 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene?
1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene has a molecular weight of 715.92 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene is sourced from PubChem (CID 67650229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).