1-bromo-3,5-dimethylbenzene;ethane

C12H21Br — CID 144646164

IUPAC1-bromo-3,5-dimethylbenzene;ethane
SMILESCC.CC.Cc1cc(C)cc(Br)c1
InChIInChI=1S/C8H9Br.2C2H6/c1-6-3-7(2)5-8(9)4-6;2*1-2/h3-5H,1-2H3;2*1-2H3
InChIKeyOCGCRHBQWLAEDE-UHFFFAOYSA-N
MW245.20 g/mol
LogP5.12
Rot. Bonds

About 1-bromo-3,5-dimethylbenzene;ethane

1-bromo-3,5-dimethylbenzene;ethane (PubChem CID 144646164) has the molecular formula C12H21Br and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-bromo-3,5-dimethylbenzene;ethane.

Molecular Properties

Compound Name1-bromo-3,5-dimethylbenzene;ethane
PubChem CID144646164
Molecular FormulaC12H21Br
Molecular Weight245.20 g/mol
Exact Mass244.08
IUPAC Name1-bromo-3,5-dimethylbenzene;ethane
SMILESCC.CC.Cc1cc(C)cc(Br)c1
InChIInChI=1S/C8H9Br.2C2H6/c1-6-3-7(2)5-8(9)4-6;2*1-2/h3-5H,1-2H3;2*1-2H3
InChIKeyOCGCRHBQWLAEDE-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
ethane;1,3,5-trimethylbenzene
CID 91530079
1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
CID 54402818
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
CID 144805202
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
CID 171375446
CID 171375446
6,25-dibromo-11,20,34,39-tetramethyltridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
CID 132604286
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
1-bromo-3-(2-chloropropan-2-yl)-5-methylbenzene
CID 159521418
2-(3-bromo-5-methylphenyl)propan-2-amine
CID 83710324
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-dimethylbenzene;ethane?
The IUPAC name of 1-bromo-3,5-dimethylbenzene;ethane (CID 144646164) is 1-bromo-3,5-dimethylbenzene;ethane.
What is the SMILES notation for 1-bromo-3,5-dimethylbenzene;ethane?
The canonical SMILES for 1-bromo-3,5-dimethylbenzene;ethane is CC.CC.Cc1cc(C)cc(Br)c1.
What is the InChIKey of 1-bromo-3,5-dimethylbenzene;ethane?
The InChIKey is OCGCRHBQWLAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.2C2H6/c1-6-3-7(2)5-8(9)4-6;2*1-2/h3-5H,1-2H3;2*1-2H3.
What are the key properties of 1-bromo-3,5-dimethylbenzene;ethane?
1-bromo-3,5-dimethylbenzene;ethane has a molecular weight of 245.20 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-dimethylbenzene;ethane is sourced from PubChem (CID 144646164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).