4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene

C16H13Br — CID 139153461

IUPAC4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
SMILESCc1ccccc1C#Cc1ccc(Br)cc1C
InChIInChI=1S/C16H13Br/c1-12-5-3-4-6-14(12)7-8-15-9-10-16(17)11-13(15)2/h3-6,9-11H,1-2H3
InChIKeyLIFRAXJCMHWWEO-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.47
Rot. Bonds

About 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene

4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene (PubChem CID 139153461) has the molecular formula C16H13Br and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
PubChem CID139153461
Molecular FormulaC16H13Br
Molecular Weight285.18 g/mol
Exact Mass284.02
IUPAC Name4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
SMILESCc1ccccc1C#Cc1ccc(Br)cc1C
InChIInChI=1S/C16H13Br/c1-12-5-3-4-6-14(12)7-8-15-9-10-16(17)11-13(15)2/h3-6,9-11H,1-2H3
InChIKeyLIFRAXJCMHWWEO-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene?
The IUPAC name of 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene (CID 139153461) is 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene?
The canonical SMILES for 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene is Cc1ccccc1C#Cc1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene?
The InChIKey is LIFRAXJCMHWWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br/c1-12-5-3-4-6-14(12)7-8-15-9-10-16(17)11-13(15)2/h3-6,9-11H,1-2H3.
What are the key properties of 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene?
4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene has a molecular weight of 285.18 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 139153461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).