1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane

C11H16Br2 — CID 123787449

IUPAC1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane
SMILESCC.CCc1cccc(Br)c1CBr
InChIInChI=1S/C9H10Br2.C2H6/c1-2-7-4-3-5-9(11)8(7)6-10;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyCXIYTWMFZLQNAU-UHFFFAOYSA-N
MW308.06 g/mol
LogP4.93
Rot. Bonds2

About 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane

1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane (PubChem CID 123787449) has the molecular formula C11H16Br2 and a molecular weight of 308.06 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane
PubChem CID123787449
Molecular FormulaC11H16Br2
Molecular Weight308.06 g/mol
Exact Mass305.96
IUPAC Name1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane
SMILESCC.CCc1cccc(Br)c1CBr
InChIInChI=1S/C9H10Br2.C2H6/c1-2-7-4-3-5-9(11)8(7)6-10;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyCXIYTWMFZLQNAU-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.06
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane?
The IUPAC name of 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane (CID 123787449) is 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane is CC.CCc1cccc(Br)c1CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane?
The InChIKey is CXIYTWMFZLQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2.C2H6/c1-2-7-4-3-5-9(11)8(7)6-10;1-2/h3-5H,2,6H2,1H3;1-2H3.
What are the key properties of 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane?
1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane has a molecular weight of 308.06 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane is sourced from PubChem (CID 123787449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).