2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C13H19N3O4 — CID 102960483

IUPAC2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOC1CN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CCC1C
InChIInChI=1S/C13H19N3O4/c1-9-3-4-15(8-13(9)20-2)7-12(17)11-5-10(6-14-11)16(18)19/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyGAJOQLXANYIIIH-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.46
Rot. Bonds5

About 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 102960483) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID102960483
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOC1CN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CCC1C
InChIInChI=1S/C13H19N3O4/c1-9-3-4-15(8-13(9)20-2)7-12(17)11-5-10(6-14-11)16(18)19/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyGAJOQLXANYIIIH-UHFFFAOYSA-N
XLogP1.46
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.46
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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Related Compounds

2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63611146
1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794312
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306
1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397
1-(2-methoxy-4-methylphenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960506
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-2-one
CID 102960525
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794136
1-(1-benzofuran-2-yl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960519
2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 66383578
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 102960483) is 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is COC1CN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CCC1C.
What is the InChIKey of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is GAJOQLXANYIIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-3-4-15(8-13(9)20-2)7-12(17)11-5-10(6-14-11)16(18)19/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 281.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 102960483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).