ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate

C14H12N2O5 — CID 59822677

IUPACethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C14H12N2O5/c1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20/h3-8H,2H2,1H3,(H,15,17)
InChIKeyDINZPUSNGRWISH-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.13
Rot. Bonds4

About ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate

ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate (PubChem CID 59822677) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate
PubChem CID59822677
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Nameethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O
InChIInChI=1S/C14H12N2O5/c1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20/h3-8H,2H2,1H3,(H,15,17)
InChIKeyDINZPUSNGRWISH-UHFFFAOYSA-N
XLogP2.13
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
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 ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate (CID 59822677) is ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O.
What is the InChIKey of ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is DINZPUSNGRWISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20/h3-8H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 59822677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).