4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C19H13N2O5- — CID 2289222

IUPAC4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C19H14N2O5/c1-11-4-2-3-5-13(11)10-15-16(22)20-19(26)21(17(15)23)14-8-6-12(7-9-14)18(24)25/h2-10H,1H3,(H,24,25)(H,20,22,26)/p-1/b15-10-
InChIKeyJZYMQYJOPYQMMG-GDNBJRDFSA-M
MW349.32 g/mol
LogP1.02
Rot. Bonds3

About 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 2289222) has the molecular formula C19H13N2O5- and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Name4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID2289222
Molecular FormulaC19H13N2O5-
Molecular Weight349.32 g/mol
Exact Mass349.08
IUPAC Name4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C19H14N2O5/c1-11-4-2-3-5-13(11)10-15-16(22)20-19(26)21(17(15)23)14-8-6-12(7-9-14)18(24)25/h2-10H,1H3,(H,24,25)(H,20,22,26)/p-1/b15-10-
InChIKeyJZYMQYJOPYQMMG-GDNBJRDFSA-M
XLogP1.02
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2288765
methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1339140
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7325586
5-[(2-bromophenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2884126

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 2289222) is 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is Cc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is JZYMQYJOPYQMMG-GDNBJRDFSA-M. The full InChI is InChI=1S/C19H14N2O5/c1-11-4-2-3-5-13(11)10-15-16(22)20-19(26)21(17(15)23)14-8-6-12(7-9-14)18(24)25/h2-10H,1H3,(H,24,25)(H,20,22,26)/p-1/b15-10-.
What are the key properties of 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 349.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 2289222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).