2,4-diformylbenzoic acid

C9H6O4 — CID 22491758

IUPAC2,4-diformylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(C=O)c1
InChIInChI=1S/C9H6O4/c10-4-6-1-2-8(9(12)13)7(3-6)5-11/h1-5H,(H,12,13)
InChIKeyYPMJMLGKZPEJLM-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.01
Rot. Bonds3

About 2,4-diformylbenzoic acid

2,4-diformylbenzoic acid (PubChem CID 22491758) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2,4-diformylbenzoic acid.

Molecular Properties

Compound Name2,4-diformylbenzoic acid
PubChem CID22491758
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name2,4-diformylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(C=O)c1
InChIInChI=1S/C9H6O4/c10-4-6-1-2-8(9(12)13)7(3-6)5-11/h1-5H,(H,12,13)
InChIKeyYPMJMLGKZPEJLM-UHFFFAOYSA-N
XLogP1.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diformylbenzoic acid?
The IUPAC name of 2,4-diformylbenzoic acid (CID 22491758) is 2,4-diformylbenzoic acid.
What is the SMILES notation for 2,4-diformylbenzoic acid?
The canonical SMILES for 2,4-diformylbenzoic acid is O=Cc1ccc(C(=O)O)c(C=O)c1.
What is the InChIKey of 2,4-diformylbenzoic acid?
The InChIKey is YPMJMLGKZPEJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-4-6-1-2-8(9(12)13)7(3-6)5-11/h1-5H,(H,12,13).
What are the key properties of 2,4-diformylbenzoic acid?
2,4-diformylbenzoic acid has a molecular weight of 178.14 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diformylbenzoic acid is sourced from PubChem (CID 22491758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).