iodobenzene;1,3,5-trimethylbenzene;hydrobromide

C15H18BrI — CID 175079627

IUPACiodobenzene;1,3,5-trimethylbenzene;hydrobromide
SMILESBr.Cc1cc(C)cc(C)c1.Ic1ccccc1
InChIInChI=1S/C9H12.C6H5I.BrH/c1-7-4-8(2)6-9(3)5-7;7-6-4-2-1-3-5-6;/h4-6H,1-3H3;1-5H;1H
InChIKeyPWOLSAGYJUVXPL-UHFFFAOYSA-N
MW405.12 g/mol
LogP5.48
Rot. Bonds

About iodobenzene;1,3,5-trimethylbenzene;hydrobromide

iodobenzene;1,3,5-trimethylbenzene;hydrobromide (PubChem CID 175079627) has the molecular formula C15H18BrI and a molecular weight of 405.12 g/mol. Its IUPAC name is iodobenzene;1,3,5-trimethylbenzene;hydrobromide.

Molecular Properties

Compound Nameiodobenzene;1,3,5-trimethylbenzene;hydrobromide
PubChem CID175079627
Molecular FormulaC15H18BrI
Molecular Weight405.12 g/mol
Exact Mass403.96
IUPAC Nameiodobenzene;1,3,5-trimethylbenzene;hydrobromide
SMILESBr.Cc1cc(C)cc(C)c1.Ic1ccccc1
InChIInChI=1S/C9H12.C6H5I.BrH/c1-7-4-8(2)6-9(3)5-7;7-6-4-2-1-3-5-6;/h4-6H,1-3H3;1-5H;1H
InChIKeyPWOLSAGYJUVXPL-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.12
LogP ≤ 55.48
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

iodobenzene;methane
CID 161271441
iodobenzene dichloride
CID 13166207
ethane;iodobenzene;methane;molecular hydrogen
CID 161119948
naphthalene;bis(1,3,5-trimethylbenzene)
CID 158615214
hypoiodous acid;iodobenzene;hydrate
CID 172828538
acetaldehyde;iodobenzene
CID 159105616
chlorobenzene;1,3,5-trimethylbenzene
CID 160520225
iodobenzene;propan-2-one
CID 159413459
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
hydron;iodobenzene;hexafluorophosphate
CID 174937039

Frequently Asked Questions

What is the IUPAC name of iodobenzene;1,3,5-trimethylbenzene;hydrobromide?
The IUPAC name of iodobenzene;1,3,5-trimethylbenzene;hydrobromide (CID 175079627) is iodobenzene;1,3,5-trimethylbenzene;hydrobromide.
What is the SMILES notation for iodobenzene;1,3,5-trimethylbenzene;hydrobromide?
The canonical SMILES for iodobenzene;1,3,5-trimethylbenzene;hydrobromide is Br.Cc1cc(C)cc(C)c1.Ic1ccccc1.
What is the InChIKey of iodobenzene;1,3,5-trimethylbenzene;hydrobromide?
The InChIKey is PWOLSAGYJUVXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H5I.BrH/c1-7-4-8(2)6-9(3)5-7;7-6-4-2-1-3-5-6;/h4-6H,1-3H3;1-5H;1H.
What are the key properties of iodobenzene;1,3,5-trimethylbenzene;hydrobromide?
iodobenzene;1,3,5-trimethylbenzene;hydrobromide has a molecular weight of 405.12 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;1,3,5-trimethylbenzene;hydrobromide is sourced from PubChem (CID 175079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).