[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone

C16H16N4O5 — CID 90637364

IUPAC[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cncc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C16H16N4O5/c1-24-14-8-17-9-15(18-14)25-13-5-6-19(10-13)16(21)11-3-2-4-12(7-11)20(22)23/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyIRHBYSSSIPAGRP-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.69
Rot. Bonds5

About [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone

[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 90637364) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID90637364
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cncc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C16H16N4O5/c1-24-14-8-17-9-15(18-14)25-13-5-6-19(10-13)16(21)11-3-2-4-12(7-11)20(22)23/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyIRHBYSSSIPAGRP-UHFFFAOYSA-N
XLogP1.69
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 90637365
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 90637330
(3-fluoro-4-methoxyphenyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91627040
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90637267
(5-bromo-3-pyridinyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91627007
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90637498
(4-ethoxyphenyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637338
[3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 91628208
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 122256214
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90637306
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
(2-ethoxyphenyl)-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100613636

Frequently Asked Questions

What is the IUPAC name of [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 90637364) is [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone is COc1cncc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)n1.
What is the InChIKey of [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is IRHBYSSSIPAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-24-14-8-17-9-15(18-14)25-13-5-6-19(10-13)16(21)11-3-2-4-12(7-11)20(22)23/h2-4,7-9,13H,5-6,10H2,1H3.
What are the key properties of [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 344.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90637364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).