6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene

C9H11BrO2 — CID 102461303

IUPAC6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=C(OC)C=C(OC)C1Br
InChIInChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5,9H,1H2,2-3H3
InChIKeyIGHNMIUYJPRHOM-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.38
Rot. Bonds2

About 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene

6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene (PubChem CID 102461303) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene
PubChem CID102461303
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=C(OC)C=C(OC)C1Br
InChIInChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5,9H,1H2,2-3H3
InChIKeyIGHNMIUYJPRHOM-UHFFFAOYSA-N
XLogP2.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene (CID 102461303) is 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene is C=C1C=C(OC)C=C(OC)C1Br.
What is the InChIKey of 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene?
The InChIKey is IGHNMIUYJPRHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(12-3)9(6)10/h4-5,9H,1H2,2-3H3.
What are the key properties of 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene?
6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene has a molecular weight of 231.09 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-dimethoxy-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 102461303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).