1H-phenalene-1,3-dicarboxylic acid

C15H10O4 — CID 70402978

IUPAC1H-phenalene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)c2cccc3cccc1c23
InChIInChI=1S/C15H10O4/c16-14(17)11-7-12(15(18)19)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,11H,(H,16,17)(H,18,19)
InChIKeyORIUTZRJJYRVNV-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.49
Rot. Bonds2

About 1H-phenalene-1,3-dicarboxylic acid

1H-phenalene-1,3-dicarboxylic acid (PubChem CID 70402978) has the molecular formula C15H10O4 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1H-phenalene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1H-phenalene-1,3-dicarboxylic acid
PubChem CID70402978
Molecular FormulaC15H10O4
Molecular Weight254.24 g/mol
Exact Mass254.06
IUPAC Name1H-phenalene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)c2cccc3cccc1c23
InChIInChI=1S/C15H10O4/c16-14(17)11-7-12(15(18)19)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,11H,(H,16,17)(H,18,19)
InChIKeyORIUTZRJJYRVNV-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-phenalene-1,3-dicarboxylic acid?
The IUPAC name of 1H-phenalene-1,3-dicarboxylic acid (CID 70402978) is 1H-phenalene-1,3-dicarboxylic acid.
What is the SMILES notation for 1H-phenalene-1,3-dicarboxylic acid?
The canonical SMILES for 1H-phenalene-1,3-dicarboxylic acid is O=C(O)C1=CC(C(=O)O)c2cccc3cccc1c23.
What is the InChIKey of 1H-phenalene-1,3-dicarboxylic acid?
The InChIKey is ORIUTZRJJYRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4/c16-14(17)11-7-12(15(18)19)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,11H,(H,16,17)(H,18,19).
What are the key properties of 1H-phenalene-1,3-dicarboxylic acid?
1H-phenalene-1,3-dicarboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-phenalene-1,3-dicarboxylic acid is sourced from PubChem (CID 70402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).