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

3-Bromotoluene
CID 11560
3-Bromobiphenyl
CID 16449
m-Xylyl bromide
CID 12099
3,3'-Dibromobiphenyl
CID 153987
1-Bromo-4-ethylbenzene
CID 15313
Benzene, 2-bromo-1,4-dimethyl-
CID 11121
Benzene, 1,4-dibromo-2,5-dimethyl-
CID 66175
2-Bromomesitylene
CID 68473
4'-Bromo-3-methylbiphenyl
CID 42058
2-Bromo-m-xylene
CID 68471
1,3,5-Tris(bromomethyl)benzene
CID 530258
3,5-Dibromotoluene
CID 15361

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).