1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane

C18H26Br2 — CID 144877768

IUPAC1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
SMILESCC.CC.Cc1ccc(Br)cc1.Cc1cccc(Br)c1
InChIInChI=1S/2C7H7Br.2C2H6/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-2/h2*2-5H,1H3;2*1-2H3
InChIKeyHBPUERFCMSBTTJ-UHFFFAOYSA-N
MW402.21 g/mol
LogP7.57
Rot. Bonds

About 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane

1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane (PubChem CID 144877768) has the molecular formula C18H26Br2 and a molecular weight of 402.21 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
PubChem CID144877768
Molecular FormulaC18H26Br2
Molecular Weight402.21 g/mol
Exact Mass400.04
IUPAC Name1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
SMILESCC.CC.Cc1ccc(Br)cc1.Cc1cccc(Br)c1
InChIInChI=1S/2C7H7Br.2C2H6/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-2/h2*2-5H,1H3;2*1-2H3
InChIKeyHBPUERFCMSBTTJ-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane?
The IUPAC name of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane (CID 144877768) is 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane.
What is the SMILES notation for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane?
The canonical SMILES for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane is CC.CC.Cc1ccc(Br)cc1.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane?
The InChIKey is HBPUERFCMSBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7Br.2C2H6/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-2/h2*2-5H,1H3;2*1-2H3.
What are the key properties of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane?
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane has a molecular weight of 402.21 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane is sourced from PubChem (CID 144877768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).