6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C17H13BrN2O3 — CID 23060905

IUPAC6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCNn1c(C(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C17H13BrN2O3/c1-19-20-15(17(22)23)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(20)21/h2-9,19H,1H3,(H,22,23)
InChIKeyBWVHYXLHMAIKCB-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.30
Rot. Bonds3

About 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060905) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060905
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCNn1c(C(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C17H13BrN2O3/c1-19-20-15(17(22)23)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(20)21/h2-9,19H,1H3,(H,22,23)
InChIKeyBWVHYXLHMAIKCB-UHFFFAOYSA-N
XLogP3.30
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
6-bromo-2-[2-(4-cyanophenyl)-2-oxoethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060657
6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060808
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060905) is 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CNn1c(C(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is BWVHYXLHMAIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-19-20-15(17(22)23)14(10-5-3-2-4-6-10)13-9-11(18)7-8-12(13)16(20)21/h2-9,19H,1H3,(H,22,23).
What are the key properties of 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 373.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).