1-bromo-6-fluorobenzo[h]isoquinoline

C13H7BrFN — CID 155149462

IUPAC1-bromo-6-fluorobenzo[h]isoquinoline
SMILESFc1cc2ccnc(Br)c2c2ccccc12
InChIInChI=1S/C13H7BrFN/c14-13-12-8(5-6-16-13)7-11(15)9-3-1-2-4-10(9)12/h1-7H
InChIKeyPROBXQYGMWLQQS-UHFFFAOYSA-N
MW276.11 g/mol
LogP4.29
Rot. Bonds

About 1-bromo-6-fluorobenzo[h]isoquinoline

1-bromo-6-fluorobenzo[h]isoquinoline (PubChem CID 155149462) has the molecular formula C13H7BrFN and a molecular weight of 276.11 g/mol. Its IUPAC name is 1-bromo-6-fluorobenzo[h]isoquinoline.

Molecular Properties

Compound Name1-bromo-6-fluorobenzo[h]isoquinoline
PubChem CID155149462
Molecular FormulaC13H7BrFN
Molecular Weight276.11 g/mol
Exact Mass274.97
IUPAC Name1-bromo-6-fluorobenzo[h]isoquinoline
SMILESFc1cc2ccnc(Br)c2c2ccccc12
InChIInChI=1S/C13H7BrFN/c14-13-12-8(5-6-16-13)7-11(15)9-3-1-2-4-10(9)12/h1-7H
InChIKeyPROBXQYGMWLQQS-UHFFFAOYSA-N
XLogP4.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-fluorobenzo[h]isoquinoline?
The IUPAC name of 1-bromo-6-fluorobenzo[h]isoquinoline (CID 155149462) is 1-bromo-6-fluorobenzo[h]isoquinoline.
What is the SMILES notation for 1-bromo-6-fluorobenzo[h]isoquinoline?
The canonical SMILES for 1-bromo-6-fluorobenzo[h]isoquinoline is Fc1cc2ccnc(Br)c2c2ccccc12.
What is the InChIKey of 1-bromo-6-fluorobenzo[h]isoquinoline?
The InChIKey is PROBXQYGMWLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN/c14-13-12-8(5-6-16-13)7-11(15)9-3-1-2-4-10(9)12/h1-7H.
What are the key properties of 1-bromo-6-fluorobenzo[h]isoquinoline?
1-bromo-6-fluorobenzo[h]isoquinoline has a molecular weight of 276.11 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-fluorobenzo[h]isoquinoline is sourced from PubChem (CID 155149462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).