6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid

C16H11NO5 — CID 67908190

IUPAC6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)[nH]c(=O)c2c(O)cc(O)cc12
InChIInChI=1S/C16H11NO5/c18-9-6-10-12(11(19)7-9)15(20)17-14(13(10)16(21)22)8-4-2-1-3-5-8/h1-7,18-19H,(H,17,20)(H,21,22)
InChIKeyDLTBDKSFWSIKKD-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.30
Rot. Bonds2

About 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid

6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid (PubChem CID 67908190) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid
PubChem CID67908190
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)[nH]c(=O)c2c(O)cc(O)cc12
InChIInChI=1S/C16H11NO5/c18-9-6-10-12(11(19)7-9)15(20)17-14(13(10)16(21)22)8-4-2-1-3-5-8/h1-7,18-19H,(H,17,20)(H,21,22)
InChIKeyDLTBDKSFWSIKKD-UHFFFAOYSA-N
XLogP2.30
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid (CID 67908190) is 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid is O=C(O)c1c(-c2ccccc2)[nH]c(=O)c2c(O)cc(O)cc12.
What is the InChIKey of 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid?
The InChIKey is DLTBDKSFWSIKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-9-6-10-12(11(19)7-9)15(20)17-14(13(10)16(21)22)8-4-2-1-3-5-8/h1-7,18-19H,(H,17,20)(H,21,22).
What are the key properties of 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid?
6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-1-oxo-3-phenyl-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67908190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).