5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene

C9H11BrO2 — CID 89106575

IUPAC5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(OC)=C(OC)C=CC1Br
InChIInChI=1S/C9H11BrO2/c1-6-7(10)4-5-8(11-2)9(6)12-3/h4-5,7H,1H2,2-3H3
InChIKeyAMELWCCTDTWDFA-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.38
Rot. Bonds2

About 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene

5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene (PubChem CID 89106575) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene
PubChem CID89106575
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(OC)=C(OC)C=CC1Br
InChIInChI=1S/C9H11BrO2/c1-6-7(10)4-5-8(11-2)9(6)12-3/h4-5,7H,1H2,2-3H3
InChIKeyAMELWCCTDTWDFA-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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Related Compounds

CID 132196383
CID 132196383
CID 177961686
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CID 11304739
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CID 129805432
CID 129805432
CID 134985999
CID 134985999
CID 20028694
CID 20028694
CID 20522892
CID 20522892
CID 22649648
CID 22649648
CID 22706605
CID 22706605
CID 22992280
CID 22992280
CID 54479563
CID 54479563
CID 57206896
CID 57206896

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene (CID 89106575) is 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene is C=C1C(OC)=C(OC)C=CC1Br.
What is the InChIKey of 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene?
The InChIKey is AMELWCCTDTWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6-7(10)4-5-8(11-2)9(6)12-3/h4-5,7H,1H2,2-3H3.
What are the key properties of 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene?
5-bromo-1,2-dimethoxy-6-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 5-bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 89106575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).