5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one

C28H31BrO2 — CID 159493149

IUPAC5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one
SMILESCC1Cc2c(cc(Br)c3c2CCCC3)C1=O.CC1Cc2c(ccc3c2CCCC3)C1=O
InChIInChI=1S/C14H15BrO.C14H16O/c1-8-6-11-9-4-2-3-5-10(9)13(15)7-12(11)14(8)16;1-9-8-13-11-5-3-2-4-10(11)6-7-12(13)14(9)15/h7-8H,2-6H2,1H3;6-7,9H,2-5,8H2,1H3
InChIKeyLYLHXKWYRJQSMQ-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.64
Rot. Bonds

About 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one

5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one (PubChem CID 159493149) has the molecular formula C28H31BrO2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one
PubChem CID159493149
Molecular FormulaC28H31BrO2
Molecular Weight479.46 g/mol
Exact Mass478.15
IUPAC Name5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one
SMILESCC1Cc2c(cc(Br)c3c2CCCC3)C1=O.CC1Cc2c(ccc3c2CCCC3)C1=O
InChIInChI=1S/C14H15BrO.C14H16O/c1-8-6-11-9-4-2-3-5-10(9)13(15)7-12(11)14(8)16;1-9-8-13-11-5-3-2-4-10(11)6-7-12(13)14(9)15/h7-8H,2-6H2,1H3;6-7,9H,2-5,8H2,1H3
InChIKeyLYLHXKWYRJQSMQ-UHFFFAOYSA-N
XLogP6.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one?
The IUPAC name of 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one (CID 159493149) is 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one.
What is the SMILES notation for 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one?
The canonical SMILES for 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one is CC1Cc2c(cc(Br)c3c2CCCC3)C1=O.CC1Cc2c(ccc3c2CCCC3)C1=O.
What is the InChIKey of 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one?
The InChIKey is LYLHXKWYRJQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO.C14H16O/c1-8-6-11-9-4-2-3-5-10(9)13(15)7-12(11)14(8)16;1-9-8-13-11-5-3-2-4-10(11)6-7-12(13)14(9)15/h7-8H,2-6H2,1H3;6-7,9H,2-5,8H2,1H3.
What are the key properties of 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one?
5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one has a molecular weight of 479.46 g/mol, XLogP of 6.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one;2-methyl-1,2,6,7,8,9-hexahydrocyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 159493149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).