2-nitro-5-piperazin-4-ium-1-ylaniline

C10H15N4O2+ — CID 7059955

IUPAC2-nitro-5-piperazin-4-ium-1-ylaniline
SMILESNc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O2/c11-9-7-8(1-2-10(9)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6,11H2/p+1
InChIKeyGKHFASZRZGVHRT-UHFFFAOYSA-O
MW223.26 g/mol
LogP-0.44
Rot. Bonds2

About 2-nitro-5-piperazin-4-ium-1-ylaniline

2-nitro-5-piperazin-4-ium-1-ylaniline (PubChem CID 7059955) has the molecular formula C10H15N4O2+ and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-nitro-5-piperazin-4-ium-1-ylaniline.

Molecular Properties

Compound Name2-nitro-5-piperazin-4-ium-1-ylaniline
PubChem CID7059955
Molecular FormulaC10H15N4O2+
Molecular Weight223.26 g/mol
Exact Mass223.12
IUPAC Name2-nitro-5-piperazin-4-ium-1-ylaniline
SMILESNc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O2/c11-9-7-8(1-2-10(9)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6,11H2/p+1
InChIKeyGKHFASZRZGVHRT-UHFFFAOYSA-O
XLogP-0.44
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
CID 7124503

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-piperazin-4-ium-1-ylaniline?
The IUPAC name of 2-nitro-5-piperazin-4-ium-1-ylaniline (CID 7059955) is 2-nitro-5-piperazin-4-ium-1-ylaniline.
What is the SMILES notation for 2-nitro-5-piperazin-4-ium-1-ylaniline?
The canonical SMILES for 2-nitro-5-piperazin-4-ium-1-ylaniline is Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-piperazin-4-ium-1-ylaniline?
The InChIKey is GKHFASZRZGVHRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N4O2/c11-9-7-8(1-2-10(9)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6,11H2/p+1.
What are the key properties of 2-nitro-5-piperazin-4-ium-1-ylaniline?
2-nitro-5-piperazin-4-ium-1-ylaniline has a molecular weight of 223.26 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-piperazin-4-ium-1-ylaniline is sourced from PubChem (CID 7059955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).