2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid

C11H10O5 — CID 139945460

IUPAC2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C11H10O5/c1-6(8(12)13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5,7H,1-2,4H2,(H,12,13)
InChIKeyAKBAIXMTVIVBBW-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.66
Rot. Bonds2

About 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid

2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid (PubChem CID 139945460) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid
PubChem CID139945460
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C11H10O5/c1-6(8(12)13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5,7H,1-2,4H2,(H,12,13)
InChIKeyAKBAIXMTVIVBBW-UHFFFAOYSA-N
XLogP0.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione
CID 174833706
7a-(1,2-dihydroxypropyl)-4,5-dihydro-3aH-2-benzofuran-1,3-dione
CID 139628676
7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
CID 174833705
2-(2,5-dioxooxolan-3-yl)prop-2-enoic acid
CID 87585002
calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
CID 175319564
2-[(10Z)-7-methyl-14-oxo-2-prop-1-en-2-yl-1-oxacyclotetradec-10-en-4-yl]prop-2-enoic acid
CID 169192198
7a-ethyl-2-hydroxy-4,5-dihydro-3aH-isoindole-1,3-dione
CID 70424130
(4aR,8S,12bR)-8-ethenyl-4,4a,7,8-tetrahydro-3H-indeno[3a,3-a]naphthalen-5-one
CID 139122076
furan-2,5-dione;2-methylidenebutanoic acid
CID 87835686
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
7a-phenyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 12679904
methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate
CID 102082424

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid?
The IUPAC name of 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid (CID 139945460) is 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid is C=C(C(=O)O)C12C=CCCC1C(=O)OC2=O.
What is the InChIKey of 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid?
The InChIKey is AKBAIXMTVIVBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-6(8(12)13)11-5-3-2-4-7(11)9(14)16-10(11)15/h3,5,7H,1-2,4H2,(H,12,13).
What are the key properties of 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid?
2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-7,7a-dihydro-6H-2-benzofuran-3a-yl)prop-2-enoic acid is sourced from PubChem (CID 139945460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).