1-bromo-4-ethoxycyclohexa-1,3-diene

C8H11BrO — CID 144745095

IUPAC1-bromo-4-ethoxycyclohexa-1,3-diene
SMILESCCOC1=CC=C(Br)CC1
InChIInChI=1S/C8H11BrO/c1-2-10-8-5-3-7(9)4-6-8/h3,5H,2,4,6H2,1H3
InChIKeyWKADEYORCAKJKV-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.98
Rot. Bonds2

About 1-bromo-4-ethoxycyclohexa-1,3-diene

1-bromo-4-ethoxycyclohexa-1,3-diene (PubChem CID 144745095) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is 1-bromo-4-ethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-ethoxycyclohexa-1,3-diene
PubChem CID144745095
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name1-bromo-4-ethoxycyclohexa-1,3-diene
SMILESCCOC1=CC=C(Br)CC1
InChIInChI=1S/C8H11BrO/c1-2-10-8-5-3-7(9)4-6-8/h3,5H,2,4,6H2,1H3
InChIKeyWKADEYORCAKJKV-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-ethoxycyclohexa-1,3-diene (CID 144745095) is 1-bromo-4-ethoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-ethoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-ethoxycyclohexa-1,3-diene is CCOC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-ethoxycyclohexa-1,3-diene?
The InChIKey is WKADEYORCAKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO/c1-2-10-8-5-3-7(9)4-6-8/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-bromo-4-ethoxycyclohexa-1,3-diene?
1-bromo-4-ethoxycyclohexa-1,3-diene has a molecular weight of 203.08 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethoxycyclohexa-1,3-diene is sourced from PubChem (CID 144745095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).