2-benzyl-1-bromo-1H-isoquinoline

C16H14BrN — CID 174964757

IUPAC2-benzyl-1-bromo-1H-isoquinoline
SMILESBrC1c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C16H14BrN/c17-16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-11,16H,12H2
InChIKeyMAUWZDVNFLEKKD-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.57
Rot. Bonds2

About 2-benzyl-1-bromo-1H-isoquinoline

2-benzyl-1-bromo-1H-isoquinoline (PubChem CID 174964757) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-benzyl-1-bromo-1H-isoquinoline.

Molecular Properties

Compound Name2-benzyl-1-bromo-1H-isoquinoline
PubChem CID174964757
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name2-benzyl-1-bromo-1H-isoquinoline
SMILESBrC1c2ccccc2C=CN1Cc1ccccc1
InChIInChI=1S/C16H14BrN/c17-16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-11,16H,12H2
InChIKeyMAUWZDVNFLEKKD-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-bromo-1H-isoquinoline?
The IUPAC name of 2-benzyl-1-bromo-1H-isoquinoline (CID 174964757) is 2-benzyl-1-bromo-1H-isoquinoline.
What is the SMILES notation for 2-benzyl-1-bromo-1H-isoquinoline?
The canonical SMILES for 2-benzyl-1-bromo-1H-isoquinoline is BrC1c2ccccc2C=CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-bromo-1H-isoquinoline?
The InChIKey is MAUWZDVNFLEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN/c17-16-15-9-5-4-8-14(15)10-11-18(16)12-13-6-2-1-3-7-13/h1-11,16H,12H2.
What are the key properties of 2-benzyl-1-bromo-1H-isoquinoline?
2-benzyl-1-bromo-1H-isoquinoline has a molecular weight of 300.20 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-bromo-1H-isoquinoline is sourced from PubChem (CID 174964757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).