6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C23H15BrN2O5 — CID 23060808

IUPAC6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15BrN2O5/c24-16-10-11-17-18(12-16)20(14-6-2-1-3-7-14)21(23(28)29)25(22(17)27)13-15-8-4-5-9-19(15)26(30)31/h1-12H,13H2,(H,28,29)
InChIKeyYPFRTRGWRMUMFN-UHFFFAOYSA-N
MW479.29 g/mol
LogP5.09
Rot. Bonds5

About 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060808) has the molecular formula C23H15BrN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060808
Molecular FormulaC23H15BrN2O5
Molecular Weight479.29 g/mol
Exact Mass478.02
IUPAC Name6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15BrN2O5/c24-16-10-11-17-18(12-16)20(14-6-2-1-3-7-14)21(23(28)29)25(22(17)27)13-15-8-4-5-9-19(15)26(30)31/h1-12H,13H2,(H,28,29)
InChIKeyYPFRTRGWRMUMFN-UHFFFAOYSA-N
XLogP5.09
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060808) is 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is YPFRTRGWRMUMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O5/c24-16-10-11-17-18(12-16)20(14-6-2-1-3-7-14)21(23(28)29)25(22(17)27)13-15-8-4-5-9-19(15)26(30)31/h1-12H,13H2,(H,28,29).
What are the key properties of 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 479.29 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-nitrophenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).