7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one

C19H21BrO — CID 135029110

IUPAC7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one
SMILESCCc1cc(C(C)(C)C)c2cc(Br)c(C)c3c2c1CC3=O
InChIInChI=1S/C19H21BrO/c1-6-11-7-14(19(3,4)5)13-8-15(20)10(2)17-16(21)9-12(11)18(13)17/h7-8H,6,9H2,1-5H3
InChIKeyOQNHUBCJRUXYKC-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.51
Rot. Bonds1

About 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one

7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one (PubChem CID 135029110) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one.

Molecular Properties

Compound Name7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one
PubChem CID135029110
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one
SMILESCCc1cc(C(C)(C)C)c2cc(Br)c(C)c3c2c1CC3=O
InChIInChI=1S/C19H21BrO/c1-6-11-7-14(19(3,4)5)13-8-15(20)10(2)17-16(21)9-12(11)18(13)17/h7-8H,6,9H2,1-5H3
InChIKeyOQNHUBCJRUXYKC-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one?
The IUPAC name of 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one (CID 135029110) is 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one.
What is the SMILES notation for 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one?
The canonical SMILES for 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one is CCc1cc(C(C)(C)C)c2cc(Br)c(C)c3c2c1CC3=O.
What is the InChIKey of 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one?
The InChIKey is OQNHUBCJRUXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-6-11-7-14(19(3,4)5)13-8-15(20)10(2)17-16(21)9-12(11)18(13)17/h7-8H,6,9H2,1-5H3.
What are the key properties of 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one?
7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one has a molecular weight of 345.28 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-tert-butyl-3-ethyl-8-methyl-2H-acenaphthylen-1-one is sourced from PubChem (CID 135029110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).