dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate

C11H12ClN3O6 — CID 177200291

IUPACdimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate
SMILES[2H]C([2H])([2H])Nc1cc(Cl)nc(C(C(=O)OC)C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O6/c1-13-5-4-6(12)14-8(9(5)15(18)19)7(10(16)20-2)11(17)21-3/h4,7H,1-3H3,(H,13,14)/i1D3
InChIKeyGDZLLJOYCUMOJJ-FIBGUPNXSA-N
MW320.70 g/mol
LogP1.11
Rot. Bonds6

About dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate

dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate (PubChem CID 177200291) has the molecular formula C11H12ClN3O6 and a molecular weight of 320.70 g/mol. Its IUPAC name is dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate
PubChem CID177200291
Molecular FormulaC11H12ClN3O6
Molecular Weight320.70 g/mol
Exact Mass320.06
IUPAC Namedimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate
SMILES[2H]C([2H])([2H])Nc1cc(Cl)nc(C(C(=O)OC)C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O6/c1-13-5-4-6(12)14-8(9(5)15(18)19)7(10(16)20-2)11(17)21-3/h4,7H,1-3H3,(H,13,14)/i1D3
InChIKeyGDZLLJOYCUMOJJ-FIBGUPNXSA-N
XLogP1.11
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate?
The IUPAC name of dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate (CID 177200291) is dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate.
What is the SMILES notation for dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate?
The canonical SMILES for dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate is [2H]C([2H])([2H])Nc1cc(Cl)nc(C(C(=O)OC)C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate?
The InChIKey is GDZLLJOYCUMOJJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c1-13-5-4-6(12)14-8(9(5)15(18)19)7(10(16)20-2)11(17)21-3/h4,7H,1-3H3,(H,13,14)/i1D3.
What are the key properties of dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate?
dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate has a molecular weight of 320.70 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-chloro-3-nitro-4-(trideuteriomethylamino)-2-pyridinyl]propanedioate is sourced from PubChem (CID 177200291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).