4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile

C21H18N3O3+ — CID 171904977

IUPAC4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N3O3/c1-14-18(13-22)19(15-9-11-17(27-3)12-10-15)21(24(25)26)20(23(14)2)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1
InChIKeyQGJVTFILGUNOLW-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.94
Rot. Bonds4

About 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile

4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile (PubChem CID 171904977) has the molecular formula C21H18N3O3+ and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile
PubChem CID171904977
Molecular FormulaC21H18N3O3+
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N3O3/c1-14-18(13-22)19(15-9-11-17(27-3)12-10-15)21(24(25)26)20(23(14)2)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1
InChIKeyQGJVTFILGUNOLW-UHFFFAOYSA-N
XLogP3.94
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile (CID 171904977) is 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile is COc1ccc(-c2c(C#N)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile?
The InChIKey is QGJVTFILGUNOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3O3/c1-14-18(13-22)19(15-9-11-17(27-3)12-10-15)21(24(25)26)20(23(14)2)16-7-5-4-6-8-16/h4-12H,1-3H3/q+1.
What are the key properties of 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile?
4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile has a molecular weight of 360.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 171904977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).