methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate

C12H9N3O4 — CID 11207654

IUPACmethyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4/c1-19-12(16)8-4-2-6-13-10(8)11-9(15(17)18)5-3-7-14-11/h2-7H,1H3
InChIKeyCGMDMEHZRHJAHI-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.84
Rot. Bonds3

About methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate

methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate (PubChem CID 11207654) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate
PubChem CID11207654
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4/c1-19-12(16)8-4-2-6-13-10(8)11-9(15(17)18)5-3-7-14-11/h2-7H,1H3
InChIKeyCGMDMEHZRHJAHI-UHFFFAOYSA-N
XLogP1.84
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate (CID 11207654) is methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate is COC(=O)c1cccnc1-c1ncccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate?
The InChIKey is CGMDMEHZRHJAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-19-12(16)8-4-2-6-13-10(8)11-9(15(17)18)5-3-7-14-11/h2-7H,1H3.
What are the key properties of methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate?
methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 11207654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).