2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid

C14H12N2O6 — CID 2897357

IUPAC2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C14H12N2O6/c1-7(13(19)20)22-9-4-2-8(3-5-9)6-10-11(17)15-14(21)16-12(10)18/h2-7H,1H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyNXMCSWQBQUDDGD-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.29
Rot. Bonds4

About 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid

2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 2897357) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID2897357
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C14H12N2O6/c1-7(13(19)20)22-9-4-2-8(3-5-9)6-10-11(17)15-14(21)16-12(10)18/h2-7H,1H3,(H,19,20)(H2,15,16,17,18,21)
InChIKeyNXMCSWQBQUDDGD-UHFFFAOYSA-N
XLogP0.29
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 963234
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
2-[4-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 44714939
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2892329
(2R)-2-[4-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2175777
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2274449
ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2067554
5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 883209
5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2258579
2-(4-fluorophenoxy)propanoic acid
CID 3872140

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (CID 2897357) is 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is NXMCSWQBQUDDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-7(13(19)20)22-9-4-2-8(3-5-9)6-10-11(17)15-14(21)16-12(10)18/h2-7H,1H3,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 304.26 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 2897357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).