(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid

C14H13NO4 — CID 55200779

IUPAC(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(N2C(=O)CCC2=O)cc1/C=C/C(=O)O
InChIInChI=1S/C14H13NO4/c1-9-2-4-11(8-10(9)3-7-14(18)19)15-12(16)5-6-13(15)17/h2-4,7-8H,5-6H2,1H3,(H,18,19)/b7-3+
InChIKeyTZCMLQUNOSGVRW-XVNBXDOJSA-N
MW259.26 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 55200779) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid
PubChem CID55200779
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(N2C(=O)CCC2=O)cc1/C=C/C(=O)O
InChIInChI=1S/C14H13NO4/c1-9-2-4-11(8-10(9)3-7-14(18)19)15-12(16)5-6-13(15)17/h2-4,7-8H,5-6H2,1H3,(H,18,19)/b7-3+
InChIKeyTZCMLQUNOSGVRW-XVNBXDOJSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid (CID 55200779) is (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid is Cc1ccc(N2C(=O)CCC2=O)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is TZCMLQUNOSGVRW-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-2-4-11(8-10(9)3-7-14(18)19)15-12(16)5-6-13(15)17/h2-4,7-8H,5-6H2,1H3,(H,18,19)/b7-3+.
What are the key properties of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 55200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).