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

C12H8N2O5 — CID 3097900

IUPAC4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H8N2O5/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyYKIMXQQTUMBLKS-UHFFFAOYSA-N
MW260.21 g/mol
LogP0.13
Rot. Bonds2

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

4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid (PubChem CID 3097900) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid
PubChem CID3097900
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C12H8N2O5/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)
InChIKeyYKIMXQQTUMBLKS-UHFFFAOYSA-N
XLogP0.13
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid (CID 3097900) is 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid is O=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The InChIKey is YKIMXQQTUMBLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid?
4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 3097900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).