methyl 1-bromoisoquinoline-6-carboxylate

C11H8BrNO2 — CID 82571453

IUPACmethyl 1-bromoisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)nccc2c1
InChIInChI=1S/C11H8BrNO2/c1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12/h2-6H,1H3
InChIKeySOGSMNLPJKFIPZ-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.78
Rot. Bonds1

About methyl 1-bromoisoquinoline-6-carboxylate

methyl 1-bromoisoquinoline-6-carboxylate (PubChem CID 82571453) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is methyl 1-bromoisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-bromoisoquinoline-6-carboxylate
PubChem CID82571453
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Namemethyl 1-bromoisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)nccc2c1
InChIInChI=1S/C11H8BrNO2/c1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12/h2-6H,1H3
InChIKeySOGSMNLPJKFIPZ-UHFFFAOYSA-N
XLogP2.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl quinoline-4,7-dicarboxylate
CID 100951662
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
methyl 2-anthracen-9-ylpyridine-4-carboxylate
CID 170699515
2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
CID 162184309
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587
1-bromoisoquinolin-6-amine
CID 150153113
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670

Frequently Asked Questions

What is the IUPAC name of methyl 1-bromoisoquinoline-6-carboxylate?
The IUPAC name of methyl 1-bromoisoquinoline-6-carboxylate (CID 82571453) is methyl 1-bromoisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-bromoisoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-bromoisoquinoline-6-carboxylate is COC(=O)c1ccc2c(Br)nccc2c1.
What is the InChIKey of methyl 1-bromoisoquinoline-6-carboxylate?
The InChIKey is SOGSMNLPJKFIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12/h2-6H,1H3.
What are the key properties of methyl 1-bromoisoquinoline-6-carboxylate?
methyl 1-bromoisoquinoline-6-carboxylate has a molecular weight of 266.09 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-bromoisoquinoline-6-carboxylate is sourced from PubChem (CID 82571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).