5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid

C13H10O9 — CID 153325311

IUPAC5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCC2CO2)cc1C(=O)O
InChIInChI=1S/C13H10O9/c14-10(15)6-1-8(12(18)19)9(2-7(6)11(16)17)13(20)22-4-5-3-21-5/h1-2,5H,3-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNQHXQSVHYGSSMH-UHFFFAOYSA-N
MW310.21 g/mol
LogP0.34
Rot. Bonds6

About 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid

5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 153325311) has the molecular formula C13H10O9 and a molecular weight of 310.21 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
PubChem CID153325311
Molecular FormulaC13H10O9
Molecular Weight310.21 g/mol
Exact Mass310.03
IUPAC Name5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCC2CO2)cc1C(=O)O
InChIInChI=1S/C13H10O9/c14-10(15)6-1-8(12(18)19)9(2-7(6)11(16)17)13(20)22-4-5-3-21-5/h1-2,5H,3-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNQHXQSVHYGSSMH-UHFFFAOYSA-N
XLogP0.34
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid (CID 153325311) is 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)OCC2CO2)cc1C(=O)O.
What is the InChIKey of 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is NQHXQSVHYGSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O9/c14-10(15)6-1-8(12(18)19)9(2-7(6)11(16)17)13(20)22-4-5-3-21-5/h1-2,5H,3-4H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 310.21 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 153325311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).