3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid

C14H12BrNO5 — CID 79782415

IUPAC3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid
SMILESCN1C(=O)Cc2ccc(C(=O)C(Br)CC(=O)O)cc2C1=O
InChIInChI=1S/C14H12BrNO5/c1-16-11(17)5-7-2-3-8(4-9(7)14(16)21)13(20)10(15)6-12(18)19/h2-4,10H,5-6H2,1H3,(H,18,19)
InChIKeySIXIGVCFMURBCQ-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.26
Rot. Bonds4

About 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid

3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid (PubChem CID 79782415) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid
PubChem CID79782415
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Name3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid
SMILESCN1C(=O)Cc2ccc(C(=O)C(Br)CC(=O)O)cc2C1=O
InChIInChI=1S/C14H12BrNO5/c1-16-11(17)5-7-2-3-8(4-9(7)14(16)21)13(20)10(15)6-12(18)19/h2-4,10H,5-6H2,1H3,(H,18,19)
InChIKeySIXIGVCFMURBCQ-UHFFFAOYSA-N
XLogP1.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid (CID 79782415) is 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid is CN1C(=O)Cc2ccc(C(=O)C(Br)CC(=O)O)cc2C1=O.
What is the InChIKey of 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid?
The InChIKey is SIXIGVCFMURBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-16-11(17)5-7-2-3-8(4-9(7)14(16)21)13(20)10(15)6-12(18)19/h2-4,10H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid?
3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid has a molecular weight of 354.16 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid is sourced from PubChem (CID 79782415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).