methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate

C12H9N3O4 — CID 10706397

IUPACmethyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cn2)nc1
InChIInChI=1S/C12H9N3O4/c1-19-12(16)8-2-4-10(13-6-8)11-5-3-9(7-14-11)15(17)18/h2-7H,1H3
InChIKeyGBEARIYLCTXGJF-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.84
Rot. Bonds3

About methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate

methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate (PubChem CID 10706397) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate
PubChem CID10706397
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Namemethyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cn2)nc1
InChIInChI=1S/C12H9N3O4/c1-19-12(16)8-2-4-10(13-6-8)11-5-3-9(7-14-11)15(17)18/h2-7H,1H3
InChIKeyGBEARIYLCTXGJF-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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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
Methyl 6-methylnicotinate
CID 231548
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
Methyl quinoline-3-carboxylate
CID 257955
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
3-Nitrobenzyl nicotinate
CID 891433
2-Pyridinepropanol, 4-nitrobenzoate (ester), hydrochloride
CID 201212
3-Pyridinepropanol, 4-nitrobenzoate (ester), hydrochloride
CID 201214

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate (CID 10706397) is methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cn2)nc1.
What is the InChIKey of methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate?
The InChIKey is GBEARIYLCTXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-19-12(16)8-2-4-10(13-6-8)11-5-3-9(7-14-11)15(17)18/h2-7H,1H3.
What are the key properties of methyl 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate?
methyl 6-(5-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 6-(5-nitro-2-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 10706397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).