2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline

C16H17BrN2 — CID 71180002

IUPAC2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline
SMILESCc1c(Br)nc2c3ccccc3cc(C(C)(C)C)n12
InChIInChI=1S/C16H17BrN2/c1-10-14(17)18-15-12-8-6-5-7-11(12)9-13(19(10)15)16(2,3)4/h5-9H,1-4H3
InChIKeyCWFXLWNENIHLRW-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.86
Rot. Bonds

About 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline

2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline (PubChem CID 71180002) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline
PubChem CID71180002
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline
SMILESCc1c(Br)nc2c3ccccc3cc(C(C)(C)C)n12
InChIInChI=1S/C16H17BrN2/c1-10-14(17)18-15-12-8-6-5-7-11(12)9-13(19(10)15)16(2,3)4/h5-9H,1-4H3
InChIKeyCWFXLWNENIHLRW-UHFFFAOYSA-N
XLogP4.86
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline?
The IUPAC name of 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline (CID 71180002) is 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline.
What is the SMILES notation for 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline?
The canonical SMILES for 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline is Cc1c(Br)nc2c3ccccc3cc(C(C)(C)C)n12.
What is the InChIKey of 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline?
The InChIKey is CWFXLWNENIHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-10-14(17)18-15-12-8-6-5-7-11(12)9-13(19(10)15)16(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline?
2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline has a molecular weight of 317.23 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-3-methylimidazo[2,1-a]isoquinoline is sourced from PubChem (CID 71180002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).