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'}

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Related Compounds

(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
CID 171905041
4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
CID 171905046
cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
CID 171905015
[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
CID 171905058
6-methyl-4-(methylamino)-3-nitro-2-phenylbenzonitrile
CID 102015085
1,2-dimethyl-5-nitro-N,4,6-triphenylpyridin-1-ium-3-carboxamide perchlorate
CID 171905028
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
2,6-bis(3-methoxyphenyl)-4-phenylpyridine-3,5-dicarbonitrile
CID 176522061
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
5,7-dimethoxy-8-nitro-3-phenylquinoxaline-2-carbonitrile
CID 10854314

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).