2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid

C13H10O4 — CID 604192

IUPAC2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O4/c1-7-10(6-11(14)15)13(17)9-5-3-2-4-8(9)12(7)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyVPKOPDWUJDQYLF-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.86
Rot. Bonds2

About 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid

2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid (PubChem CID 604192) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid
PubChem CID604192
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid
SMILESCC1=C(CC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10O4/c1-7-10(6-11(14)15)13(17)9-5-3-2-4-8(9)12(7)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyVPKOPDWUJDQYLF-UHFFFAOYSA-N
XLogP1.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid?
The IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid (CID 604192) is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid is CC1=C(CC(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid?
The InChIKey is VPKOPDWUJDQYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-7-10(6-11(14)15)13(17)9-5-3-2-4-8(9)12(7)16/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid?
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetic acid is sourced from PubChem (CID 604192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).