6-(1H-benzimidazol-4-yl)isoquinoline

C16H11N3 — CID 146399021

IUPAC6-(1H-benzimidazol-4-yl)isoquinoline
SMILESc1cc(-c2ccc3cnccc3c2)c2nc[nH]c2c1
InChIInChI=1S/C16H11N3/c1-2-14(16-15(3-1)18-10-19-16)12-4-5-13-9-17-7-6-11(13)8-12/h1-10H,(H,18,19)
InChIKeyPOWQQIBHCAMQEZ-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.78
Rot. Bonds1

About 6-(1H-benzimidazol-4-yl)isoquinoline

6-(1H-benzimidazol-4-yl)isoquinoline (PubChem CID 146399021) has the molecular formula C16H11N3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-(1H-benzimidazol-4-yl)isoquinoline.

Molecular Properties

Compound Name6-(1H-benzimidazol-4-yl)isoquinoline
PubChem CID146399021
Molecular FormulaC16H11N3
Molecular Weight245.29 g/mol
Exact Mass245.10
IUPAC Name6-(1H-benzimidazol-4-yl)isoquinoline
SMILESc1cc(-c2ccc3cnccc3c2)c2nc[nH]c2c1
InChIInChI=1S/C16H11N3/c1-2-14(16-15(3-1)18-10-19-16)12-4-5-13-9-17-7-6-11(13)8-12/h1-10H,(H,18,19)
InChIKeyPOWQQIBHCAMQEZ-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-4-yl)isoquinoline?
The IUPAC name of 6-(1H-benzimidazol-4-yl)isoquinoline (CID 146399021) is 6-(1H-benzimidazol-4-yl)isoquinoline.
What is the SMILES notation for 6-(1H-benzimidazol-4-yl)isoquinoline?
The canonical SMILES for 6-(1H-benzimidazol-4-yl)isoquinoline is c1cc(-c2ccc3cnccc3c2)c2nc[nH]c2c1.
What is the InChIKey of 6-(1H-benzimidazol-4-yl)isoquinoline?
The InChIKey is POWQQIBHCAMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3/c1-2-14(16-15(3-1)18-10-19-16)12-4-5-13-9-17-7-6-11(13)8-12/h1-10H,(H,18,19).
What are the key properties of 6-(1H-benzimidazol-4-yl)isoquinoline?
6-(1H-benzimidazol-4-yl)isoquinoline has a molecular weight of 245.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-4-yl)isoquinoline is sourced from PubChem (CID 146399021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).