1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine

C13H14N3O3+ — CID 138566613

IUPAC1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine
SMILESCO[n+]1ccc([N+](=O)[O-])c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C13H14N3O3/c1-10-3-5-11(6-4-10)14-12-9-15(19-2)8-7-13(12)16(17)18/h3-9,14H,1-2H3/q+1
InChIKeyOHZZRIXBOZFSPT-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.99
Rot. Bonds4

About 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine

1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine (PubChem CID 138566613) has the molecular formula C13H14N3O3+ and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine.

Molecular Properties

Compound Name1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine
PubChem CID138566613
Molecular FormulaC13H14N3O3+
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine
SMILESCO[n+]1ccc([N+](=O)[O-])c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C13H14N3O3/c1-10-3-5-11(6-4-10)14-12-9-15(19-2)8-7-13(12)16(17)18/h3-9,14H,1-2H3/q+1
InChIKeyOHZZRIXBOZFSPT-UHFFFAOYSA-N
XLogP1.99
TPSA68.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
CID 147182523
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine?
The IUPAC name of 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine (CID 138566613) is 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine.
What is the SMILES notation for 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine?
The canonical SMILES for 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine is CO[n+]1ccc([N+](=O)[O-])c(Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine?
The InChIKey is OHZZRIXBOZFSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O3/c1-10-3-5-11(6-4-10)14-12-9-15(19-2)8-7-13(12)16(17)18/h3-9,14H,1-2H3/q+1.
What are the key properties of 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine?
1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine has a molecular weight of 260.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine is sourced from PubChem (CID 138566613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).