1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

C13H17N3O4 — CID 66883252

IUPAC1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(C)n2)C1
InChIInChI=1S/C13H17N3O4/c1-3-13(17)15-7-6-10(8-15)20-12-5-4-11(16(18)19)9(2)14-12/h4-5,10H,3,6-8H2,1-2H3
InChIKeyJDTWNFFFIZUJAP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.69
Rot. Bonds4

About 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 66883252) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID66883252
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(C)n2)C1
InChIInChI=1S/C13H17N3O4/c1-3-13(17)15-7-6-10(8-15)20-12-5-4-11(16(18)19)9(2)14-12/h4-5,10H,3,6-8H2,1-2H3
InChIKeyJDTWNFFFIZUJAP-UHFFFAOYSA-N
XLogP1.69
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
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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Related Compounds

1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638679
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
2-ethoxy-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 91627331
2-ethoxy-1-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 172882241
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-quinolin-2-yloxypyrrolidin-1-yl)propan-1-one
CID 91815868
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90639063
2,2-dimethyl-1-[(3R)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129418309
2-methyl-6-(4-methylpiperidin-3-yl)oxy-3-nitropyridine
CID 102954630
3-chloro-1-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 110208360
1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (CID 66883252) is 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(C)n2)C1.
What is the InChIKey of 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is JDTWNFFFIZUJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-13(17)15-7-6-10(8-15)20-12-5-4-11(16(18)19)9(2)14-12/h4-5,10H,3,6-8H2,1-2H3.
What are the key properties of 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 279.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-methyl-5-nitro-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 66883252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).