methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate

C11H12FN3O4 — CID 156900077

IUPACmethyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2(F)CC2)n1
InChIInChI=1S/C11H12FN3O4/c1-19-10(16)7-2-3-8(15(17)18)9(14-7)13-6-11(12)4-5-11/h2-3H,4-6H2,1H3,(H,13,14)
InChIKeyIDUVEDJCXGESRE-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.69
Rot. Bonds5

About methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate

methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate (PubChem CID 156900077) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate
PubChem CID156900077
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Namemethyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCC2(F)CC2)n1
InChIInChI=1S/C11H12FN3O4/c1-19-10(16)7-2-3-8(15(17)18)9(14-7)13-6-11(12)4-5-11/h2-3H,4-6H2,1H3,(H,13,14)
InChIKeyIDUVEDJCXGESRE-UHFFFAOYSA-N
XLogP1.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate (CID 156900077) is methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCC2(F)CC2)n1.
What is the InChIKey of methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate?
The InChIKey is IDUVEDJCXGESRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4/c1-19-10(16)7-2-3-8(15(17)18)9(14-7)13-6-11(12)4-5-11/h2-3H,4-6H2,1H3,(H,13,14).
What are the key properties of methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate?
methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate has a molecular weight of 269.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-fluorocyclopropyl)methylamino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 156900077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).