2-bromo-3-methoxycyclohexa-1,3-diene

C7H9BrO — CID 23049955

IUPAC2-bromo-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1Br
InChIInChI=1S/C7H9BrO/c1-9-7-5-3-2-4-6(7)8/h4-5H,2-3H2,1H3
InChIKeyYZFVLPIKKFKCSX-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.59
Rot. Bonds1

About 2-bromo-3-methoxycyclohexa-1,3-diene

2-bromo-3-methoxycyclohexa-1,3-diene (PubChem CID 23049955) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 2-bromo-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-3-methoxycyclohexa-1,3-diene
PubChem CID23049955
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name2-bromo-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1Br
InChIInChI=1S/C7H9BrO/c1-9-7-5-3-2-4-6(7)8/h4-5H,2-3H2,1H3
InChIKeyYZFVLPIKKFKCSX-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-bromo-3-methoxycyclohexa-1,3-diene (CID 23049955) is 2-bromo-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-3-methoxycyclohexa-1,3-diene is COC1=CCCC=C1Br.
What is the InChIKey of 2-bromo-3-methoxycyclohexa-1,3-diene?
The InChIKey is YZFVLPIKKFKCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c1-9-7-5-3-2-4-6(7)8/h4-5H,2-3H2,1H3.
What are the key properties of 2-bromo-3-methoxycyclohexa-1,3-diene?
2-bromo-3-methoxycyclohexa-1,3-diene has a molecular weight of 189.05 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 23049955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).