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

C12H12O5 — CID 88813188

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
SMILESCCC.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C3H8/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3-2/h1-3H,(H,10,11);3H2,1-2H3
InChIKeyYTPVHMYQHBMDQF-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.11
Rot. Bonds1

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

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane (PubChem CID 88813188) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
PubChem CID88813188
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
SMILESCCC.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C3H8/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3-2/h1-3H,(H,10,11);3H2,1-2H3
InChIKeyYTPVHMYQHBMDQF-UHFFFAOYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
CID 59303424
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326
1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
CID 54100217

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane (CID 88813188) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane is CCC.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane?
The InChIKey is YTPVHMYQHBMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C3H8/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3-2/h1-3H,(H,10,11);3H2,1-2H3.
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane?
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane has a molecular weight of 236.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;propane is sourced from PubChem (CID 88813188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).