[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium

C12H13Cl2N2O3+ — CID 123453083

IUPAC[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium
SMILESCCOC(=O)C(C(=O)c1cnc(Cl)cc1Cl)=[N+](C)C
InChIInChI=1S/C12H13Cl2N2O3/c1-4-19-12(18)10(16(2)3)11(17)7-6-15-9(14)5-8(7)13/h5-6H,4H2,1-3H3/q+1
InChIKeyTYGVVGXOHDJJBR-UHFFFAOYSA-N
MW304.15 g/mol
LogP1.85
Rot. Bonds4

About [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium

[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium (PubChem CID 123453083) has the molecular formula C12H13Cl2N2O3+ and a molecular weight of 304.15 g/mol. Its IUPAC name is [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium
PubChem CID123453083
Molecular FormulaC12H13Cl2N2O3+
Molecular Weight304.15 g/mol
Exact Mass303.03
IUPAC Name[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium
SMILESCCOC(=O)C(C(=O)c1cnc(Cl)cc1Cl)=[N+](C)C
InChIInChI=1S/C12H13Cl2N2O3/c1-4-19-12(18)10(16(2)3)11(17)7-6-15-9(14)5-8(7)13/h5-6H,4H2,1-3H3/q+1
InChIKeyTYGVVGXOHDJJBR-UHFFFAOYSA-N
XLogP1.85
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-[(Z)-1-ethoxybut-1-enyl]pyridine
CID 144735710
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
CID 135404771
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
CID 116519906
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium?
The IUPAC name of [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium (CID 123453083) is [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium.
What is the SMILES notation for [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium?
The canonical SMILES for [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium is CCOC(=O)C(C(=O)c1cnc(Cl)cc1Cl)=[N+](C)C.
What is the InChIKey of [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium?
The InChIKey is TYGVVGXOHDJJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N2O3/c1-4-19-12(18)10(16(2)3)11(17)7-6-15-9(14)5-8(7)13/h5-6H,4H2,1-3H3/q+1.
What are the key properties of [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium?
[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium has a molecular weight of 304.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium is sourced from PubChem (CID 123453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).