(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene

C13H17BrO2 — CID 58409846

IUPAC(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESC/C=c1/c(OC)c(C)c(Br)c(OC)/c1=C/C
InChIInChI=1S/C13H17BrO2/c1-6-9-10(7-2)13(16-5)11(14)8(3)12(9)15-4/h6-7H,1-5H3/b9-6+,10-7+
InChIKeyIHLYKWSJEQSASA-KZZDLZNXSA-N
MW285.18 g/mol
LogP2.38
Rot. Bonds2

About (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene

(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene (PubChem CID 58409846) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
PubChem CID58409846
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene
SMILESC/C=c1/c(OC)c(C)c(Br)c(OC)/c1=C/C
InChIInChI=1S/C13H17BrO2/c1-6-9-10(7-2)13(16-5)11(14)8(3)12(9)15-4/h6-7H,1-5H3/b9-6+,10-7+
InChIKeyIHLYKWSJEQSASA-KZZDLZNXSA-N
XLogP2.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene (CID 58409846) is (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene is C/C=c1/c(OC)c(C)c(Br)c(OC)/c1=C/C.
What is the InChIKey of (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
The InChIKey is IHLYKWSJEQSASA-KZZDLZNXSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-6-9-10(7-2)13(16-5)11(14)8(3)12(9)15-4/h6-7H,1-5H3/b9-6+,10-7+.
What are the key properties of (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene?
(5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene has a molecular weight of 285.18 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 (5E,6E)-2-bromo-5,6-di(ethylidene)-1,4-dimethoxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 58409846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).