3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid

C17H11BrINO3 — CID 167403789

IUPAC3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(I)c3cc(Br)ccc3c2=O)c1
InChIInChI=1S/C17H11BrINO3/c18-12-4-5-13-14(7-12)15(19)9-20(16(13)21)8-10-2-1-3-11(6-10)17(22)23/h1-7,9H,8H2,(H,22,23)
InChIKeyYFIMBWZBUVBZMD-UHFFFAOYSA-N
MW484.09 g/mol
LogP4.12
Rot. Bonds3

About 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid

3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid (PubChem CID 167403789) has the molecular formula C17H11BrINO3 and a molecular weight of 484.09 g/mol. Its IUPAC name is 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid
PubChem CID167403789
Molecular FormulaC17H11BrINO3
Molecular Weight484.09 g/mol
Exact Mass482.90
IUPAC Name3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(I)c3cc(Br)ccc3c2=O)c1
InChIInChI=1S/C17H11BrINO3/c18-12-4-5-13-14(7-12)15(19)9-20(16(13)21)8-10-2-1-3-11(6-10)17(22)23/h1-7,9H,8H2,(H,22,23)
InChIKeyYFIMBWZBUVBZMD-UHFFFAOYSA-N
XLogP4.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.09
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-bromo-4-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-2-yl]methyl]-N-methylbenzamide
CID 167403828
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid
CID 174491823
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 2764356

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid (CID 167403789) is 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(I)c3cc(Br)ccc3c2=O)c1.
What is the InChIKey of 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is YFIMBWZBUVBZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrINO3/c18-12-4-5-13-14(7-12)15(19)9-20(16(13)21)8-10-2-1-3-11(6-10)17(22)23/h1-7,9H,8H2,(H,22,23).
What are the key properties of 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 484.09 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-4-iodo-1-oxoisoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 167403789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).