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

C13H10N3O7- — CID 2258318

IUPAC2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1[O-]
InChIInChI=1S/C13H11N3O7/c1-15-12(19)8(11(18)14-13(15)20)4-6-3-7(16(21)22)5-9(23-2)10(6)17/h3-5,17H,1-2H3,(H,14,18,20)/p-1/b8-4-
InChIKeyVPEALICDLDXGOA-YWEYNIOJSA-M
MW320.24 g/mol
LogP-0.23
Rot. Bonds3

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

2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate (PubChem CID 2258318) has the molecular formula C13H10N3O7- and a molecular weight of 320.24 g/mol. Its IUPAC name is 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
PubChem CID2258318
Molecular FormulaC13H10N3O7-
Molecular Weight320.24 g/mol
Exact Mass320.05
IUPAC Name2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1[O-]
InChIInChI=1S/C13H11N3O7/c1-15-12(19)8(11(18)14-13(15)20)4-6-3-7(16(21)22)5-9(23-2)10(6)17/h3-5,17H,1-2H3,(H,14,18,20)/p-1/b8-4-
InChIKeyVPEALICDLDXGOA-YWEYNIOJSA-M
XLogP-0.23
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 126009262
2-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-methoxy-4-nitrophenolate
CID 2179344
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(4E)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1329807
4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
CID 2254411
(4Z)-1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1332323
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7115478
1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3338084
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
2-ethoxy-6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-nitrophenolate
CID 2251827

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate?
The IUPAC name of 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate (CID 2258318) is 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate?
The canonical SMILES for 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1[O-].
What is the InChIKey of 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate?
The InChIKey is VPEALICDLDXGOA-YWEYNIOJSA-M. The full InChI is InChI=1S/C13H11N3O7/c1-15-12(19)8(11(18)14-13(15)20)4-6-3-7(16(21)22)5-9(23-2)10(6)17/h3-5,17H,1-2H3,(H,14,18,20)/p-1/b8-4-.
What are the key properties of 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate?
2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate has a molecular weight of 320.24 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate is sourced from PubChem (CID 2258318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).