2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

C13H13FN4O3 — CID 80785711

IUPAC2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2OC)n1
InChIInChI=1S/C13H13FN4O3/c1-15-12-6-5-10(18(19)20)13(17-12)16-9-4-3-8(14)7-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17)
InChIKeySDJCHNFKVAJAHR-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.92
Rot. Bonds5

About 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 80785711) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID80785711
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2OC)n1
InChIInChI=1S/C13H13FN4O3/c1-15-12-6-5-10(18(19)20)13(17-12)16-9-4-3-8(14)7-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17)
InChIKeySDJCHNFKVAJAHR-UHFFFAOYSA-N
XLogP2.92
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (CID 80785711) is 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2OC)n1.
What is the InChIKey of 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is SDJCHNFKVAJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-15-12-6-5-10(18(19)20)13(17-12)16-9-4-3-8(14)7-11(9)21-2/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 292.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80785711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).