1-bromo-3-ethylbenzene;methane

C9H13Br — CID 158533972

IUPAC1-bromo-3-ethylbenzene;methane
SMILESC.CCc1cccc(Br)c1
InChIInChI=1S/C8H9Br.CH4/c1-2-7-4-3-5-8(9)6-7;/h3-6H,2H2,1H3;1H4
InChIKeyHNSHEMALZMYLEX-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.65
Rot. Bonds1

About 1-bromo-3-ethylbenzene;methane

1-bromo-3-ethylbenzene;methane (PubChem CID 158533972) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 1-bromo-3-ethylbenzene;methane.

Molecular Properties

Compound Name1-bromo-3-ethylbenzene;methane
PubChem CID158533972
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name1-bromo-3-ethylbenzene;methane
SMILESC.CCc1cccc(Br)c1
InChIInChI=1S/C8H9Br.CH4/c1-2-7-4-3-5-8(9)6-7;/h3-6H,2H2,1H3;1H4
InChIKeyHNSHEMALZMYLEX-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3-ethylbenzene;ethane
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1-bromo-3-(propoxymethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethylbenzene;methane?
The IUPAC name of 1-bromo-3-ethylbenzene;methane (CID 158533972) is 1-bromo-3-ethylbenzene;methane.
What is the SMILES notation for 1-bromo-3-ethylbenzene;methane?
The canonical SMILES for 1-bromo-3-ethylbenzene;methane is C.CCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-ethylbenzene;methane?
The InChIKey is HNSHEMALZMYLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.CH4/c1-2-7-4-3-5-8(9)6-7;/h3-6H,2H2,1H3;1H4.
What are the key properties of 1-bromo-3-ethylbenzene;methane?
1-bromo-3-ethylbenzene;methane has a molecular weight of 201.11 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylbenzene;methane is sourced from PubChem (CID 158533972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).