6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

C21H17N3O6 — CID 19656837

IUPAC6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H17N3O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)15-10-17(23-21(25)16(15)11-22)12-4-6-14(7-5-12)24(26)27/h4-10H,1-3H3,(H,23,25)
InChIKeyNYXWLWXRCANTAX-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.51
Rot. Bonds6

About 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile

6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (PubChem CID 19656837) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
PubChem CID19656837
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H17N3O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)15-10-17(23-21(25)16(15)11-22)12-4-6-14(7-5-12)24(26)27/h4-10H,1-3H3,(H,23,25)
InChIKeyNYXWLWXRCANTAX-UHFFFAOYSA-N
XLogP3.51
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile (CID 19656837) is 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is NYXWLWXRCANTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)15-10-17(23-21(25)16(15)11-22)12-4-6-14(7-5-12)24(26)27/h4-10H,1-3H3,(H,23,25).
What are the key properties of 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile?
6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 407.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).