2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid

C19H13NO4 — CID 71600567

IUPAC2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid
SMILESCn1c2c(c3ccc(CC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H13NO4/c1-20-17-12-4-2-3-5-13(12)18(23)16(17)11-7-6-10(9-15(21)22)8-14(11)19(20)24/h2-8H,9H2,1H3,(H,21,22)
InChIKeyXPZPWVJSZSLRTQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.38
Rot. Bonds2

About 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid

2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid (PubChem CID 71600567) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid
PubChem CID71600567
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid
SMILESCn1c2c(c3ccc(CC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H13NO4/c1-20-17-12-4-2-3-5-13(12)18(23)16(17)11-7-6-10(9-15(21)22)8-14(11)19(20)24/h2-8H,9H2,1H3,(H,21,22)
InChIKeyXPZPWVJSZSLRTQ-UHFFFAOYSA-N
XLogP2.38
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid?
The IUPAC name of 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid (CID 71600567) is 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid is Cn1c2c(c3ccc(CC(=O)O)cc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid?
The InChIKey is XPZPWVJSZSLRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-20-17-12-4-2-3-5-13(12)18(23)16(17)11-7-6-10(9-15(21)22)8-14(11)19(20)24/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid?
2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid has a molecular weight of 319.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid is sourced from PubChem (CID 71600567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).