4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

C17H12N2O6 — CID 706216

IUPAC4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)o1
InChIInChI=1S/C17H12N2O6/c1-9-2-7-12(25-9)8-13-14(20)18-17(24)19(15(13)21)11-5-3-10(4-6-11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/b13-8-
InChIKeyVULXEAWBUOZGKS-JYRVWZFOSA-N
MW340.29 g/mol
LogP1.95
Rot. Bonds3

About 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (PubChem CID 706216) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
PubChem CID706216
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)o1
InChIInChI=1S/C17H12N2O6/c1-9-2-7-12(25-9)8-13-14(20)18-17(24)19(15(13)21)11-5-3-10(4-6-11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/b13-8-
InChIKeyVULXEAWBUOZGKS-JYRVWZFOSA-N
XLogP1.95
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (CID 706216) is 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)o1.
What is the InChIKey of 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is VULXEAWBUOZGKS-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-9-2-7-12(25-9)8-13-14(20)18-17(24)19(15(13)21)11-5-3-10(4-6-11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/b13-8-.
What are the key properties of 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 340.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 706216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).