dimethyl 2-(3-nitro-2-pyridinyl)propanedioate

C10H10N2O6 — CID 2782199

IUPACdimethyl 2-(3-nitro-2-pyridinyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-17-9(13)7(10(14)18-2)8-6(12(15)16)4-3-5-11-8/h3-5,7H,1-2H3
InChIKeyZGJBYLKQNZJCFD-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.42
Rot. Bonds4

About dimethyl 2-(3-nitro-2-pyridinyl)propanedioate

dimethyl 2-(3-nitro-2-pyridinyl)propanedioate (PubChem CID 2782199) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is dimethyl 2-(3-nitro-2-pyridinyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-nitro-2-pyridinyl)propanedioate
PubChem CID2782199
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namedimethyl 2-(3-nitro-2-pyridinyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-17-9(13)7(10(14)18-2)8-6(12(15)16)4-3-5-11-8/h3-5,7H,1-2H3
InChIKeyZGJBYLKQNZJCFD-UHFFFAOYSA-N
XLogP0.42
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The IUPAC name of dimethyl 2-(3-nitro-2-pyridinyl)propanedioate (CID 2782199) is dimethyl 2-(3-nitro-2-pyridinyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-nitro-2-pyridinyl)propanedioate is COC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(3-nitro-2-pyridinyl)propanedioate?
The InChIKey is ZGJBYLKQNZJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-17-9(13)7(10(14)18-2)8-6(12(15)16)4-3-5-11-8/h3-5,7H,1-2H3.
What are the key properties of dimethyl 2-(3-nitro-2-pyridinyl)propanedioate?
dimethyl 2-(3-nitro-2-pyridinyl)propanedioate has a molecular weight of 254.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-nitro-2-pyridinyl)propanedioate is sourced from PubChem (CID 2782199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).