2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile

C16H17N4O3+ — CID 7352897

IUPAC2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile
SMILESCOc1ccccc1CNc1[nH+]c(C)c([N+](=O)[O-])c(C)c1C#N
InChIInChI=1S/C16H16N4O3/c1-10-13(8-17)16(19-11(2)15(10)20(21)22)18-9-12-6-4-5-7-14(12)23-3/h4-7H,9H2,1-3H3,(H,18,19)/p+1
InChIKeyHZMCMERYMXEIGZ-UHFFFAOYSA-O
MW313.34 g/mol
LogP2.52
Rot. Bonds5

About 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile

2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile (PubChem CID 7352897) has the molecular formula C16H17N4O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile
PubChem CID7352897
Molecular FormulaC16H17N4O3+
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile
SMILESCOc1ccccc1CNc1[nH+]c(C)c([N+](=O)[O-])c(C)c1C#N
InChIInChI=1S/C16H16N4O3/c1-10-13(8-17)16(19-11(2)15(10)20(21)22)18-9-12-6-4-5-7-14(12)23-3/h4-7H,9H2,1-3H3,(H,18,19)/p+1
InChIKeyHZMCMERYMXEIGZ-UHFFFAOYSA-O
XLogP2.52
TPSA102.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.52
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 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile (CID 7352897) is 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile is COc1ccccc1CNc1[nH+]c(C)c([N+](=O)[O-])c(C)c1C#N.
What is the InChIKey of 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile?
The InChIKey is HZMCMERYMXEIGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3/c1-10-13(8-17)16(19-11(2)15(10)20(21)22)18-9-12-6-4-5-7-14(12)23-3/h4-7H,9H2,1-3H3,(H,18,19)/p+1.
What are the key properties of 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile?
2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile has a molecular weight of 313.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylamino]-4,6-dimethyl-5-nitropyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7352897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).