3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene

C10H13BrO3 — CID 141361531

IUPAC3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene
SMILESCOC=C1C=C(Br)C(OC)=C(OC)C1
InChIInChI=1S/C10H13BrO3/c1-12-6-7-4-8(11)10(14-3)9(5-7)13-2/h4,6H,5H2,1-3H3
InChIKeyGSYBXZBGRCOCRG-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.70
Rot. Bonds3

About 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene

3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene (PubChem CID 141361531) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene
PubChem CID141361531
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene
SMILESCOC=C1C=C(Br)C(OC)=C(OC)C1
InChIInChI=1S/C10H13BrO3/c1-12-6-7-4-8(11)10(14-3)9(5-7)13-2/h4,6H,5H2,1-3H3
InChIKeyGSYBXZBGRCOCRG-UHFFFAOYSA-N
XLogP2.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene?
The IUPAC name of 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene (CID 141361531) is 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene?
The canonical SMILES for 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene is COC=C1C=C(Br)C(OC)=C(OC)C1.
What is the InChIKey of 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene?
The InChIKey is GSYBXZBGRCOCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-12-6-7-4-8(11)10(14-3)9(5-7)13-2/h4,6H,5H2,1-3H3.
What are the key properties of 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene?
3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene has a molecular weight of 261.11 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2-dimethoxy-5-(methoxymethylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 141361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).