[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

C13H17ClN6O3 — CID 120880809

IUPAC[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N6O3.ClH/c1-17-6-5-15-12(17)10-8-14-4-7-18(10)13(20)9-2-3-11(16-9)19(21)22;/h2-3,5-6,10,14,16H,4,7-8H2,1H3;1H
InChIKeyDIZXAJNEMDWIPU-UHFFFAOYSA-N
MW340.77 g/mol
LogP0.86
Rot. Bonds3

About [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 120880809) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID120880809
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N6O3.ClH/c1-17-6-5-15-12(17)10-8-14-4-7-18(10)13(20)9-2-3-11(16-9)19(21)22;/h2-3,5-6,10,14,16H,4,7-8H2,1H3;1H
InChIKeyDIZXAJNEMDWIPU-UHFFFAOYSA-N
XLogP0.86
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 120878125
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120879001
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120879273
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120878165
(4-chloro-1H-pyrrol-2-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877855
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
(5-methylfuran-2-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878370
1-[5-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]thiophen-2-yl]ethanone;hydrochloride
CID 120880591
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 120877871
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120879171

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (CID 120880809) is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is DIZXAJNEMDWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3.ClH/c1-17-6-5-15-12(17)10-8-14-4-7-18(10)13(20)9-2-3-11(16-9)19(21)22;/h2-3,5-6,10,14,16H,4,7-8H2,1H3;1H.
What are the key properties of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 340.77 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120880809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).