2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

C13H9N3O4 — CID 54409679

IUPAC2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESN#Cc1ccc(C=C2NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H9N3O4/c14-6-9-3-1-8(2-4-9)5-10-12(19)16(7-11(17)18)13(20)15-10/h1-5H,7H2,(H,15,20)(H,17,18)
InChIKeyVTFNYAJUXHSOIR-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.54
Rot. Bonds3

About 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 54409679) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID54409679
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESN#Cc1ccc(C=C2NC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H9N3O4/c14-6-9-3-1-8(2-4-9)5-10-12(19)16(7-11(17)18)13(20)15-10/h1-5H,7H2,(H,15,20)(H,17,18)
InChIKeyVTFNYAJUXHSOIR-UHFFFAOYSA-N
XLogP0.54
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124664677
2-[4-[(4-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 78415108
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491963
(5E)-5-benzylidene-3-phenacylimidazolidine-2,4-dione
CID 177488195
4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 7457869
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126554488
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 7457874
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
2-[(4E)-4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124661169
methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3977355

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 54409679) is 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is N#Cc1ccc(C=C2NC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is VTFNYAJUXHSOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c14-6-9-3-1-8(2-4-9)5-10-12(19)16(7-11(17)18)13(20)15-10/h1-5H,7H2,(H,15,20)(H,17,18).
What are the key properties of 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 271.23 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 54409679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).