2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol

C12H17N4O5+ — CID 7122193

IUPAC2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-8-7-13-3-5-14(6-4-13)11-2-1-10(15(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2/p+1
InChIKeyOTIKRXAYHNUNSB-UHFFFAOYSA-O
MW297.29 g/mol
LogP-0.80
Rot. Bonds5

About 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol

2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol (PubChem CID 7122193) has the molecular formula C12H17N4O5+ and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
PubChem CID7122193
Molecular FormulaC12H17N4O5+
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O5/c17-8-7-13-3-5-14(6-4-13)11-2-1-10(15(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2/p+1
InChIKeyOTIKRXAYHNUNSB-UHFFFAOYSA-O
XLogP-0.80
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7059996
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol (CID 7122193) is 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol is O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is OTIKRXAYHNUNSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O5/c17-8-7-13-3-5-14(6-4-13)11-2-1-10(15(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2/p+1.
What are the key properties of 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol?
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 297.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 7122193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).