1-bromo-5-methoxyisoquinoline-3-carboxylic acid

C11H8BrNO3 — CID 155891869

IUPAC1-bromo-5-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cccc2c(Br)nc(C(=O)O)cc12
InChIInChI=1S/C11H8BrNO3/c1-16-9-4-2-3-6-7(9)5-8(11(14)15)13-10(6)12/h2-5H,1H3,(H,14,15)
InChIKeyFDSHDEGKCCNCAL-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.70
Rot. Bonds2

About 1-bromo-5-methoxyisoquinoline-3-carboxylic acid

1-bromo-5-methoxyisoquinoline-3-carboxylic acid (PubChem CID 155891869) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 1-bromo-5-methoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-bromo-5-methoxyisoquinoline-3-carboxylic acid
PubChem CID155891869
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name1-bromo-5-methoxyisoquinoline-3-carboxylic acid
SMILESCOc1cccc2c(Br)nc(C(=O)O)cc12
InChIInChI=1S/C11H8BrNO3/c1-16-9-4-2-3-6-7(9)5-8(11(14)15)13-10(6)12/h2-5H,1H3,(H,14,15)
InChIKeyFDSHDEGKCCNCAL-UHFFFAOYSA-N
XLogP2.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethoxyisoquinoline-3-carboxylic acid
CID 57440903
8-methoxy-4-(methylamino)quinoline-2-carboxylic acid
CID 84626797
6-(2,6-dimethoxyphenoxy)pyridine-2-carboxylic acid
CID 62255155
4-(2-hydroxyethoxy)-8-methoxyquinoline-2-carboxylic acid
CID 121004218
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
4-[(2,6-dimethoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 63886132
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
methyl 6-bromo-4,5-dimethoxypyridine-2-carboxylate
CID 86205250
1-bromo-7-methylisoquinoline-3-carboxylic acid
CID 165441671
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
4-methoxy-5-methylpyrido[3,2-b]indole-2-carboxylic acid
CID 10563006
2-amino-6-(2-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 28799604

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-bromo-5-methoxyisoquinoline-3-carboxylic acid (CID 155891869) is 1-bromo-5-methoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-bromo-5-methoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-bromo-5-methoxyisoquinoline-3-carboxylic acid is COc1cccc2c(Br)nc(C(=O)O)cc12.
What is the InChIKey of 1-bromo-5-methoxyisoquinoline-3-carboxylic acid?
The InChIKey is FDSHDEGKCCNCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-9-4-2-3-6-7(9)5-8(11(14)15)13-10(6)12/h2-5H,1H3,(H,14,15).
What are the key properties of 1-bromo-5-methoxyisoquinoline-3-carboxylic acid?
1-bromo-5-methoxyisoquinoline-3-carboxylic acid has a molecular weight of 282.09 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 155891869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).