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

C14H13NO4 — CID 109375063

IUPAC(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CC(=O)N(c2cccc(/C=C/C(=O)O)c2)C1=O
InChIInChI=1S/C14H13NO4/c1-9-7-12(16)15(14(9)19)11-4-2-3-10(8-11)5-6-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b6-5+
InChIKeyAIFJYGRMGBMKCQ-AATRIKPKSA-N
MW259.26 g/mol
LogP1.68
Rot. Bonds3

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

(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 109375063) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID109375063
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CC(=O)N(c2cccc(/C=C/C(=O)O)c2)C1=O
InChIInChI=1S/C14H13NO4/c1-9-7-12(16)15(14(9)19)11-4-2-3-10(8-11)5-6-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b6-5+
InChIKeyAIFJYGRMGBMKCQ-AATRIKPKSA-N
XLogP1.68
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 ≤ 51.68
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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Related Compounds

3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 3494837
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
1-(3-bromophenyl)-3-methylpyrrolidine-2,5-dione
CID 61036556
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
bromomethyl 3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 143886066
3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 109375063) is (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is CC1CC(=O)N(c2cccc(/C=C/C(=O)O)c2)C1=O.
What is the InChIKey of (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is AIFJYGRMGBMKCQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-7-12(16)15(14(9)19)11-4-2-3-10(8-11)5-6-13(17)18/h2-6,8-9H,7H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).