dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

C15H12N2O6 — CID 12998994

IUPACdimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cncc(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c1-22-14(18)11-7-16-8-12(15(19)23-2)13(11)9-4-3-5-10(6-9)17(20)21/h3-8H,1-2H3
InChIKeyGJJVJTIWZJRDQT-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.23
Rot. Bonds4

About dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 12998994) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
PubChem CID12998994
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Namedimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cncc(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O6/c1-22-14(18)11-7-16-8-12(15(19)23-2)13(11)9-4-3-5-10(6-9)17(20)21/h3-8H,1-2H3
InChIKeyGJJVJTIWZJRDQT-UHFFFAOYSA-N
XLogP2.23
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 12998994) is dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is COC(=O)c1cncc(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
The InChIKey is GJJVJTIWZJRDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-14(18)11-7-16-8-12(15(19)23-2)13(11)9-4-3-5-10(6-9)17(20)21/h3-8H,1-2H3.
What are the key properties of dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?
dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 316.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 12998994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).