4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene

C14H16Br2O — CID 118450783

IUPAC4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCOC1c2c(Br)c3c(c(Br)c2CC1C)CCC3
InChIInChI=1S/C14H16Br2O/c1-7-6-10-11(14(7)17-2)13(16)9-5-3-4-8(9)12(10)15/h7,14H,3-6H2,1-2H3
InChIKeyQRYIYDYYWGGNGM-UHFFFAOYSA-N
MW360.09 g/mol
LogP4.58
Rot. Bonds1

About 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene

4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 118450783) has the molecular formula C14H16Br2O and a molecular weight of 360.09 g/mol. Its IUPAC name is 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID118450783
Molecular FormulaC14H16Br2O
Molecular Weight360.09 g/mol
Exact Mass357.96
IUPAC Name4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene
SMILESCOC1c2c(Br)c3c(c(Br)c2CC1C)CCC3
InChIInChI=1S/C14H16Br2O/c1-7-6-10-11(14(7)17-2)13(16)9-5-3-4-8(9)12(10)15/h7,14H,3-6H2,1-2H3
InChIKeyQRYIYDYYWGGNGM-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene (CID 118450783) is 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene is COC1c2c(Br)c3c(c(Br)c2CC1C)CCC3.
What is the InChIKey of 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is QRYIYDYYWGGNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O/c1-7-6-10-11(14(7)17-2)13(16)9-5-3-4-8(9)12(10)15/h7,14H,3-6H2,1-2H3.
What are the key properties of 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene?
4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 360.09 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 118450783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).