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

C12H8N3O6- — CID 2254411

IUPAC4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H9N3O6/c1-14-11(18)7(10(17)13-12(14)19)4-6-2-3-9(16)8(5-6)15(20)21/h2-5,16H,1H3,(H,13,17,19)/p-1/b7-4+
InChIKeyPOHCYZRRRWXJDL-QPJJXVBHSA-M
MW290.21 g/mol
LogP-0.24
Rot. Bonds2

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

4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate (PubChem CID 2254411) has the molecular formula C12H8N3O6- and a molecular weight of 290.21 g/mol. Its IUPAC name is 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
PubChem CID2254411
Molecular FormulaC12H8N3O6-
Molecular Weight290.21 g/mol
Exact Mass290.04
IUPAC Name4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H9N3O6/c1-14-11(18)7(10(17)13-12(14)19)4-6-2-3-9(16)8(5-6)15(20)21/h2-5,16H,1H3,(H,13,17,19)/p-1/b7-4+
InChIKeyPOHCYZRRRWXJDL-QPJJXVBHSA-M
XLogP-0.24
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5396492
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5291810
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(5E)-5-[(3-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2201767
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350446
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4149818
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate (CID 2254411) is 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate is CN1C(=O)NC(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate?
The InChIKey is POHCYZRRRWXJDL-QPJJXVBHSA-M. The full InChI is InChI=1S/C12H9N3O6/c1-14-11(18)7(10(17)13-12(14)19)4-6-2-3-9(16)8(5-6)15(20)21/h2-5,16H,1H3,(H,13,17,19)/p-1/b7-4+.
What are the key properties of 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate?
4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate has a molecular weight of 290.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate is sourced from PubChem (CID 2254411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).