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

C13H9NO4 — CID 739278

IUPAC(E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C13H9NO4/c15-11-5-6-12(16)14(11)10-3-1-2-9(8-10)4-7-13(17)18/h1-8H,(H,17,18)/b7-4+
InChIKeyDKXPBFNKTVUWCP-QPJJXVBHSA-N
MW243.22 g/mol
LogP1.21
Rot. Bonds3

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

(E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 739278) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid
PubChem CID739278
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name(E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C13H9NO4/c15-11-5-6-12(16)14(11)10-3-1-2-9(8-10)4-7-13(17)18/h1-8H,(H,17,18)/b7-4+
InChIKeyDKXPBFNKTVUWCP-QPJJXVBHSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.21
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

N-(4-Methylphenyl)maleimide
CID 15399
N-2-Tolylmaleimide
CID 19989
1-(2,3-Dimethylphenyl)-1H-pyrrole-2,5-dione
CID 93153
N-(4-Ethylphenyl)maleimide
CID 522624
N-(2-Ethylphenyl)maleimide
CID 704937
1-(3,5-Dimethylphenyl)-1H-pyrrole-2,5-dione
CID 243574
1-(3-Methylphenyl)-1h-pyrrole-2,5-dione
CID 247652
1-(3-(Trifluoromethyl)phenyl)-1H-pyrrole-2,5-dione
CID 708502
4-Acetamidocinnamic acid
CID 5357155
1-(biphenyl-3-yl)-1H-pyrrole-2,5-dione
CID 930984
4-(2,3-Dihydro-indol-1-yl)-4-oxo-but-2-enoic acid
CID 726186
1-(3,4-Dimethylphenyl)-1H-pyrrole-2,5-dione
CID 608506

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid (CID 739278) is (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is DKXPBFNKTVUWCP-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H9NO4/c15-11-5-6-12(16)14(11)10-3-1-2-9(8-10)4-7-13(17)18/h1-8H,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,5-dioxopyrrol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 739278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).