(4-nitrophenyl) pyridine-3-carboxylate

C12H8N2O4 — CID 532685

IUPAC(4-nitrophenyl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C12H8N2O4/c15-12(9-2-1-7-13-8-9)18-11-5-3-10(4-6-11)14(16)17/h1-8H
InChIKeyBRFXCDOSNZVQAQ-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.21
Rot. Bonds3

About (4-nitrophenyl) pyridine-3-carboxylate

(4-nitrophenyl) pyridine-3-carboxylate (PubChem CID 532685) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is (4-nitrophenyl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) pyridine-3-carboxylate
PubChem CID532685
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name(4-nitrophenyl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C12H8N2O4/c15-12(9-2-1-7-13-8-9)18-11-5-3-10(4-6-11)14(16)17/h1-8H
InChIKeyBRFXCDOSNZVQAQ-UHFFFAOYSA-N
XLogP2.21
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.21
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) pyridine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) pyridine-3-carboxylate (CID 532685) is (4-nitrophenyl) pyridine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) pyridine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) pyridine-3-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccnc1.
What is the InChIKey of (4-nitrophenyl) pyridine-3-carboxylate?
The InChIKey is BRFXCDOSNZVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-12(9-2-1-7-13-8-9)18-11-5-3-10(4-6-11)14(16)17/h1-8H.
What are the key properties of (4-nitrophenyl) pyridine-3-carboxylate?
(4-nitrophenyl) pyridine-3-carboxylate has a molecular weight of 244.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) pyridine-3-carboxylate is sourced from PubChem (CID 532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).