4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one

C15H19BrO2 — CID 178076252

IUPAC4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Br)c1C(C)(C)C)CC(C)C2=O
InChIInChI=1S/C15H19BrO2/c1-8-6-9-10(14(8)17)7-11(18-5)12(13(9)16)15(2,3)4/h7-8H,6H2,1-5H3
InChIKeyYEXBCUKXJADCBY-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.13
Rot. Bonds1

About 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one

4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one (PubChem CID 178076252) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one
PubChem CID178076252
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(Br)c1C(C)(C)C)CC(C)C2=O
InChIInChI=1S/C15H19BrO2/c1-8-6-9-10(14(8)17)7-11(18-5)12(13(9)16)15(2,3)4/h7-8H,6H2,1-5H3
InChIKeyYEXBCUKXJADCBY-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one (CID 178076252) is 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one is COc1cc2c(c(Br)c1C(C)(C)C)CC(C)C2=O.
What is the InChIKey of 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one?
The InChIKey is YEXBCUKXJADCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-8-6-9-10(14(8)17)7-11(18-5)12(13(9)16)15(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one?
4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one has a molecular weight of 311.22 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-6-methoxy-2-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 178076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).