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

C14H12N3O7- — CID 7115478

IUPAC4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H13N3O7/c1-15-12(19)8(13(20)16(2)14(15)21)4-7-5-9(17(22)23)11(18)10(6-7)24-3/h4-6,18H,1-3H3/p-1
InChIKeyAPFKHCJPFFAUOI-UHFFFAOYSA-M
MW334.26 g/mol
LogP0.11
Rot. Bonds3

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

4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7115478) has the molecular formula C14H12N3O7- and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
PubChem CID7115478
Molecular FormulaC14H12N3O7-
Molecular Weight334.26 g/mol
Exact Mass334.07
IUPAC Name4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H13N3O7/c1-15-12(19)8(13(20)16(2)14(15)21)4-7-5-9(17(22)23)11(18)10(6-7)24-3/h4-6,18H,1-3H3/p-1
InChIKeyAPFKHCJPFFAUOI-UHFFFAOYSA-M
XLogP0.11
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.11
H-Bond Donors ≤ 50
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

5-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50887234
2-methoxy-4-[(Z)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-nitrophenolate
CID 2267201
2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2249967
4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxy-6-nitrophenolate
CID 9024841
4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1347721
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 2176320
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 11984826
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 5441537
2-methoxy-6-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-4-nitrophenolate
CID 2258318
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate (CID 7115478) is 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is APFKHCJPFFAUOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O7/c1-15-12(19)8(13(20)16(2)14(15)21)4-7-5-9(17(22)23)11(18)10(6-7)24-3/h4-6,18H,1-3H3/p-1.
What are the key properties of 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate?
4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 334.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7115478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).