1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol

C12H12O7 — CID 6454766

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol
SMILESCC(O)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C3H8O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(5)2-4/h1-3H,(H,10,11);3-5H,2H2,1H3
InChIKeyHVGABCBVHHTTHR-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.05
Rot. Bonds2

About 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol (PubChem CID 6454766) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol
PubChem CID6454766
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol
SMILESCC(O)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C3H8O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(5)2-4/h1-3H,(H,10,11);3-5H,2H2,1H3
InChIKeyHVGABCBVHHTTHR-UHFFFAOYSA-N
XLogP0.05
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol (CID 6454766) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol is CC(O)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol?
The InChIKey is HVGABCBVHHTTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C3H8O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(5)2-4/h1-3H,(H,10,11);3-5H,2H2,1H3.
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol?
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol has a molecular weight of 268.22 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane-1,2-diol is sourced from PubChem (CID 6454766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).