2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid

C14H11NO6 — CID 110458312

IUPAC2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H11NO6/c16-12-5-9(14(19)15(12)6-13(17)18)3-8-1-2-10-11(4-8)21-7-20-10/h1-4H,5-7H2,(H,17,18)/b9-3+
InChIKeyRXCXBGQSOWMPRR-YCRREMRBSA-N
MW289.24 g/mol
LogP0.64
Rot. Bonds3

About 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458312) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458312
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H11NO6/c16-12-5-9(14(19)15(12)6-13(17)18)3-8-1-2-10-11(4-8)21-7-20-10/h1-4H,5-7H2,(H,17,18)/b9-3+
InChIKeyRXCXBGQSOWMPRR-YCRREMRBSA-N
XLogP0.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(2R)-2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 34886500
(3E)-1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53368559
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
CID 151428505
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 889118
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458312) is 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is RXCXBGQSOWMPRR-YCRREMRBSA-N. The full InChI is InChI=1S/C14H11NO6/c16-12-5-9(14(19)15(12)6-13(17)18)3-8-1-2-10-11(4-8)21-7-20-10/h1-4H,5-7H2,(H,17,18)/b9-3+.
What are the key properties of 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 289.24 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).