methyl 3-nitropyridine-4-carboxylate

C7H6N2O4 — CID 643518

IUPACmethyl 3-nitropyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-13-7(10)5-2-3-8-4-6(5)9(11)12/h2-4H,1H3
InChIKeyVFZBLITUPLITGH-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.78
Rot. Bonds2

About methyl 3-nitropyridine-4-carboxylate

methyl 3-nitropyridine-4-carboxylate (PubChem CID 643518) has the molecular formula C7H6N2O4 and a molecular weight of 182.14 g/mol. Its IUPAC name is methyl 3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitropyridine-4-carboxylate
PubChem CID643518
Molecular FormulaC7H6N2O4
Molecular Weight182.14 g/mol
Exact Mass182.03
IUPAC Namemethyl 3-nitropyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4/c1-13-7(10)5-2-3-8-4-6(5)9(11)12/h2-4H,1H3
InChIKeyVFZBLITUPLITGH-UHFFFAOYSA-N
XLogP0.78
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-nitropyridine-4-carboxylate?
The IUPAC name of methyl 3-nitropyridine-4-carboxylate (CID 643518) is methyl 3-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 3-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 3-nitropyridine-4-carboxylate is COC(=O)c1ccncc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitropyridine-4-carboxylate?
The InChIKey is VFZBLITUPLITGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c1-13-7(10)5-2-3-8-4-6(5)9(11)12/h2-4H,1H3.
What are the key properties of methyl 3-nitropyridine-4-carboxylate?
methyl 3-nitropyridine-4-carboxylate has a molecular weight of 182.14 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitropyridine-4-carboxylate is sourced from PubChem (CID 643518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).