[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate

C13H12N2O5 — CID 54271325

IUPAC[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C2NC(=O)NC2=O)ccc1OC(C)=O
InChIInChI=1S/C13H12N2O5/c1-7(16)20-10-4-3-8(6-11(10)19-2)5-9-12(17)15-13(18)14-9/h3-6H,1-2H3,(H2,14,15,17,18)
InChIKeyRKIOPDGYLHFXTC-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.80
Rot. Bonds3

About [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate

[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate (PubChem CID 54271325) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
PubChem CID54271325
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C2NC(=O)NC2=O)ccc1OC(C)=O
InChIInChI=1S/C13H12N2O5/c1-7(16)20-10-4-3-8(6-11(10)19-2)5-9-12(17)15-13(18)14-9/h3-6H,1-2H3,(H2,14,15,17,18)
InChIKeyRKIOPDGYLHFXTC-UHFFFAOYSA-N
XLogP0.80
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 697105
[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 2169359
5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3969795
(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2271864
(5E)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 760516
(5E)-5-[(3-methoxy-4-phenylphenyl)methylidene]imidazolidine-2,4-dione
CID 24752455
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
CID 19589061
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate (CID 54271325) is [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate is COc1cc(C=C2NC(=O)NC2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The InChIKey is RKIOPDGYLHFXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7(16)20-10-4-3-8(6-11(10)19-2)5-9-12(17)15-13(18)14-9/h3-6H,1-2H3,(H2,14,15,17,18).
What are the key properties of [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate?
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate has a molecular weight of 276.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 54271325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).