3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline

C18H12BrN3 — CID 91663461

IUPAC3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline
SMILESBrc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1
InChIInChI=1S/C18H12BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-11H,(H,21,22)
InChIKeyBEPPBBZVJDTHTH-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.05
Rot. Bonds2

About 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline

3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline (PubChem CID 91663461) has the molecular formula C18H12BrN3 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline
PubChem CID91663461
Molecular FormulaC18H12BrN3
Molecular Weight350.22 g/mol
Exact Mass349.02
IUPAC Name3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline
SMILESBrc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1
InChIInChI=1S/C18H12BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-11H,(H,21,22)
InChIKeyBEPPBBZVJDTHTH-UHFFFAOYSA-N
XLogP5.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline?
The IUPAC name of 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline (CID 91663461) is 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline?
The canonical SMILES for 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline is Brc1ccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline?
The InChIKey is BEPPBBZVJDTHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-11H,(H,21,22).
What are the key properties of 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline?
3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline has a molecular weight of 350.22 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]isoquinoline is sourced from PubChem (CID 91663461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).