(4-nitrophenyl)methyl pyridine-2-carboxylate

C13H10N2O4 — CID 501281

IUPAC(4-nitrophenyl)methyl pyridine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C13H10N2O4/c16-13(12-3-1-2-8-14-12)19-9-10-4-6-11(7-5-10)15(17)18/h1-8H,9H2
InChIKeyVZLAOZFWLRTVNX-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.35
Rot. Bonds4

About (4-nitrophenyl)methyl pyridine-2-carboxylate

(4-nitrophenyl)methyl pyridine-2-carboxylate (PubChem CID 501281) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl pyridine-2-carboxylate
PubChem CID501281
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name(4-nitrophenyl)methyl pyridine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIInChI=1S/C13H10N2O4/c16-13(12-3-1-2-8-14-12)19-9-10-4-6-11(7-5-10)15(17)18/h1-8H,9H2
InChIKeyVZLAOZFWLRTVNX-UHFFFAOYSA-N
XLogP2.35
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.35
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 (4-nitrophenyl)methyl pyridine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl pyridine-2-carboxylate (CID 501281) is (4-nitrophenyl)methyl pyridine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl pyridine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl pyridine-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1.
What is the InChIKey of (4-nitrophenyl)methyl pyridine-2-carboxylate?
The InChIKey is VZLAOZFWLRTVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(12-3-1-2-8-14-12)19-9-10-4-6-11(7-5-10)15(17)18/h1-8H,9H2.
What are the key properties of (4-nitrophenyl)methyl pyridine-2-carboxylate?
(4-nitrophenyl)methyl pyridine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl pyridine-2-carboxylate is sourced from PubChem (CID 501281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).