5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate

C14H6BrClNO2- — CID 171664080

IUPAC5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(Cl)c12
InChIInChI=1S/C14H7BrClNO2/c15-11-6-8-5-7(14(18)19)1-2-9(8)12-10(11)3-4-17-13(12)16/h1-6H,(H,18,19)/p-1
InChIKeyGFGKRINVFJOPIP-UHFFFAOYSA-M
MW335.56 g/mol
LogP3.17
Rot. Bonds1

About 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate

5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate (PubChem CID 171664080) has the molecular formula C14H6BrClNO2- and a molecular weight of 335.56 g/mol. Its IUPAC name is 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Name5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate
PubChem CID171664080
Molecular FormulaC14H6BrClNO2-
Molecular Weight335.56 g/mol
Exact Mass333.93
IUPAC Name5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(Cl)c12
InChIInChI=1S/C14H7BrClNO2/c15-11-6-8-5-7(14(18)19)1-2-9(8)12-10(11)3-4-17-13(12)16/h1-6H,(H,18,19)/p-1
InChIKeyGFGKRINVFJOPIP-UHFFFAOYSA-M
XLogP3.17
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate (CID 171664080) is 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc(Br)c1ccnc(Cl)c12.
What is the InChIKey of 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate?
The InChIKey is GFGKRINVFJOPIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7BrClNO2/c15-11-6-8-5-7(14(18)19)1-2-9(8)12-10(11)3-4-17-13(12)16/h1-6H,(H,18,19)/p-1.
What are the key properties of 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate?
5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate has a molecular weight of 335.56 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chlorobenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 171664080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).