(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone

C11H16N4O3 — CID 43639663

IUPAC(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCNCC1
InChIInChI=1S/C11H16N4O3/c1-2-13-8-9(15(17)18)7-10(13)11(16)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3
InChIKeyTVLALHSHXWSIPA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.46
Rot. Bonds3

About (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone

(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone (PubChem CID 43639663) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
PubChem CID43639663
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCNCC1
InChIInChI=1S/C11H16N4O3/c1-2-13-8-9(15(17)18)7-10(13)11(16)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3
InChIKeyTVLALHSHXWSIPA-UHFFFAOYSA-N
XLogP0.46
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.46
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

(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
CID 82756049
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43639730
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone?
The IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone (CID 43639663) is (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCNCC1.
What is the InChIKey of (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone?
The InChIKey is TVLALHSHXWSIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-13-8-9(15(17)18)7-10(13)11(16)14-5-3-12-4-6-14/h7-8,12H,2-6H2,1H3.
What are the key properties of (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone?
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone has a molecular weight of 252.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 43639663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).