4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

C13H8N2O6-2 — CID 7457869

IUPAC4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESO=C([O-])CN1C(=O)N/C(=C/c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C13H10N2O6/c16-10(17)6-15-11(18)9(14-13(15)21)5-7-1-3-8(4-2-7)12(19)20/h1-5H,6H2,(H,14,21)(H,16,17)(H,19,20)/p-2/b9-5+
InChIKeyFNPKODDASDGACN-WEVVVXLNSA-L
MW288.22 g/mol
LogP-2.31
Rot. Bonds4

About 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (PubChem CID 7457869) has the molecular formula C13H8N2O6-2 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
PubChem CID7457869
Molecular FormulaC13H8N2O6-2
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESO=C([O-])CN1C(=O)N/C(=C/c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C13H10N2O6/c16-10(17)6-15-11(18)9(14-13(15)21)5-7-1-3-8(4-2-7)12(19)20/h1-5H,6H2,(H,14,21)(H,16,17)(H,19,20)/p-2/b9-5+
InChIKeyFNPKODDASDGACN-WEVVVXLNSA-L
XLogP-2.31
TPSA129.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 7457874
2-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 7457894
4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 5066560
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
(5E)-5-benzylidene-3-phenacylimidazolidine-2,4-dione
CID 177488195
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126554488
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 6369056
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491963

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The IUPAC name of 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (CID 7457869) is 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is O=C([O-])CN1C(=O)N/C(=C/c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The InChIKey is FNPKODDASDGACN-WEVVVXLNSA-L. The full InChI is InChI=1S/C13H10N2O6/c16-10(17)6-15-11(18)9(14-13(15)21)5-7-1-3-8(4-2-7)12(19)20/h1-5H,6H2,(H,14,21)(H,16,17)(H,19,20)/p-2/b9-5+.
What are the key properties of 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate has a molecular weight of 288.22 g/mol, XLogP of -2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is sourced from PubChem (CID 7457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).