(6-bromoisoquinolin-3-yl) formate

C10H6BrNO2 — CID 89403095

IUPAC(6-bromoisoquinolin-3-yl) formate
SMILESO=COc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H6BrNO2/c11-9-2-1-7-5-12-10(14-6-13)4-8(7)3-9/h1-6H
InChIKeyBKHZVQPIGSLOQM-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.53
Rot. Bonds2

About (6-bromoisoquinolin-3-yl) formate

(6-bromoisoquinolin-3-yl) formate (PubChem CID 89403095) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is (6-bromoisoquinolin-3-yl) formate.

Molecular Properties

Compound Name(6-bromoisoquinolin-3-yl) formate
PubChem CID89403095
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name(6-bromoisoquinolin-3-yl) formate
SMILESO=COc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C10H6BrNO2/c11-9-2-1-7-5-12-10(14-6-13)4-8(7)3-9/h1-6H
InChIKeyBKHZVQPIGSLOQM-UHFFFAOYSA-N
XLogP2.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromoisoquinolin-3-yl) formate?
The IUPAC name of (6-bromoisoquinolin-3-yl) formate (CID 89403095) is (6-bromoisoquinolin-3-yl) formate.
What is the SMILES notation for (6-bromoisoquinolin-3-yl) formate?
The canonical SMILES for (6-bromoisoquinolin-3-yl) formate is O=COc1cc2cc(Br)ccc2cn1.
What is the InChIKey of (6-bromoisoquinolin-3-yl) formate?
The InChIKey is BKHZVQPIGSLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-9-2-1-7-5-12-10(14-6-13)4-8(7)3-9/h1-6H.
What are the key properties of (6-bromoisoquinolin-3-yl) formate?
(6-bromoisoquinolin-3-yl) formate has a molecular weight of 252.07 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromoisoquinolin-3-yl) formate is sourced from PubChem (CID 89403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).