5-bromo-3-nitroisoquinoline

C9H5BrN2O2 — CID 18183529

IUPAC5-bromo-3-nitroisoquinoline
SMILESO=[N+]([O-])c1cc2c(Br)cccc2cn1
InChIInChI=1S/C9H5BrN2O2/c10-8-3-1-2-6-5-11-9(12(13)14)4-7(6)8/h1-5H
InChIKeyVCCUEQAHBWBPPA-UHFFFAOYSA-N
MW253.06 g/mol
LogP2.91
Rot. Bonds1

About 5-bromo-3-nitroisoquinoline

5-bromo-3-nitroisoquinoline (PubChem CID 18183529) has the molecular formula C9H5BrN2O2 and a molecular weight of 253.06 g/mol. Its IUPAC name is 5-bromo-3-nitroisoquinoline.

Molecular Properties

Compound Name5-bromo-3-nitroisoquinoline
PubChem CID18183529
Molecular FormulaC9H5BrN2O2
Molecular Weight253.06 g/mol
Exact Mass251.95
IUPAC Name5-bromo-3-nitroisoquinoline
SMILESO=[N+]([O-])c1cc2c(Br)cccc2cn1
InChIInChI=1S/C9H5BrN2O2/c10-8-3-1-2-6-5-11-9(12(13)14)4-7(6)8/h1-5H
InChIKeyVCCUEQAHBWBPPA-UHFFFAOYSA-N
XLogP2.91
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitroisoquinoline?
The IUPAC name of 5-bromo-3-nitroisoquinoline (CID 18183529) is 5-bromo-3-nitroisoquinoline.
What is the SMILES notation for 5-bromo-3-nitroisoquinoline?
The canonical SMILES for 5-bromo-3-nitroisoquinoline is O=[N+]([O-])c1cc2c(Br)cccc2cn1.
What is the InChIKey of 5-bromo-3-nitroisoquinoline?
The InChIKey is VCCUEQAHBWBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2/c10-8-3-1-2-6-5-11-9(12(13)14)4-7(6)8/h1-5H.
What are the key properties of 5-bromo-3-nitroisoquinoline?
5-bromo-3-nitroisoquinoline has a molecular weight of 253.06 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitroisoquinoline is sourced from PubChem (CID 18183529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).