6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid

C19H24BrNO4 — CID 22175833

IUPAC6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H24BrNO4/c1-5-6-9-25-16-14-10-12(20)7-8-13(14)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyNWZAWOUOAKPTBV-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.69
Rot. Bonds6

About 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid

6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 22175833) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID22175833
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESCCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C19H24BrNO4/c1-5-6-9-25-16-14-10-12(20)7-8-13(14)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24)
InChIKeyNWZAWOUOAKPTBV-UHFFFAOYSA-N
XLogP4.69
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid (CID 22175833) is 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid is CCCCOc1c(C(=O)O)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is NWZAWOUOAKPTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-5-6-9-25-16-14-10-12(20)7-8-13(14)17(22)21(11-19(2,3)4)15(16)18(23)24/h7-8,10H,5-6,9,11H2,1-4H3,(H,23,24).
What are the key properties of 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid?
6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 410.31 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22175833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).