[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone

C11H16N4O3 — CID 119561108

IUPAC[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESCNC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c1-12-8-4-6-14(7-5-8)11(16)9-2-3-10(13-9)15(17)18/h2-3,8,12-13H,4-7H2,1H3
InChIKeyZSZURRMDLDKMQM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.75
Rot. Bonds3

About [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone

[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 119561108) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
PubChem CID119561108
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
SMILESCNC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c1-12-8-4-6-14(7-5-8)11(16)9-2-3-10(13-9)15(17)18/h2-3,8,12-13H,4-7H2,1H3
InChIKeyZSZURRMDLDKMQM-UHFFFAOYSA-N
XLogP0.75
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259074
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654
[3-(bromomethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80666805
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(2S)-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741339

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone (CID 119561108) is [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone is CNC1CCN(C(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is ZSZURRMDLDKMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-12-8-4-6-14(7-5-8)11(16)9-2-3-10(13-9)15(17)18/h2-3,8,12-13H,4-7H2,1H3.
What are the key properties of [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone?
[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 252.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 119561108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).