1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene

C21H23Br — CID 162050163

IUPAC1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccccc1C.Cc1ccccc1Br.[H][2H]
InChIInChI=1S/C14H14.C7H7Br.H2/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-6-4-2-3-5-7(6)8;/h3-10H,1-2H3;2-5H,1H3;1H/i;;1+1
InChIKeyYYLCELABKOJJTL-FCHARDOESA-N
MW356.33 g/mol
LogP6.97
Rot. Bonds1

About 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene

1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene (PubChem CID 162050163) has the molecular formula C21H23Br and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene
PubChem CID162050163
Molecular FormulaC21H23Br
Molecular Weight356.33 g/mol
Exact Mass355.10
IUPAC Name1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1ccccc1C.Cc1ccccc1Br.[H][2H]
InChIInChI=1S/C14H14.C7H7Br.H2/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-6-4-2-3-5-7(6)8;/h3-10H,1-2H3;2-5H,1H3;1H/i;;1+1
InChIKeyYYLCELABKOJJTL-FCHARDOESA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene?
The IUPAC name of 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene (CID 162050163) is 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene.
What is the SMILES notation for 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene?
The canonical SMILES for 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene is Cc1ccccc1-c1ccccc1C.Cc1ccccc1Br.[H][2H].
What is the InChIKey of 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene?
The InChIKey is YYLCELABKOJJTL-FCHARDOESA-N. The full InChI is InChI=1S/C14H14.C7H7Br.H2/c1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-6-4-2-3-5-7(6)8;/h3-10H,1-2H3;2-5H,1H3;1H/i;;1+1.
What are the key properties of 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene?
1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene has a molecular weight of 356.33 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylbenzene;deuterium monohydride;1-methyl-2-(2-methylphenyl)benzene is sourced from PubChem (CID 162050163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).