2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline

C11H16N4O2 — CID 170549661

IUPAC2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
SMILES[2H]C([2H])([2H])N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3/i1D3
InChIKeyMWLBMGPQZJDFKZ-FIBGUPNXSA-N
MW239.29 g/mol
LogP0.93
Rot. Bonds3

About 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline

2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline (PubChem CID 170549661) has the molecular formula C11H16N4O2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
PubChem CID170549661
Molecular FormulaC11H16N4O2
Molecular Weight239.29 g/mol
Exact Mass239.15
IUPAC Name2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
SMILES[2H]C([2H])([2H])N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3/i1D3
InChIKeyMWLBMGPQZJDFKZ-FIBGUPNXSA-N
XLogP0.93
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-piperazin-4-ium-1-ylaniline
CID 7059955
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657
5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline?
The IUPAC name of 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline (CID 170549661) is 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline is [2H]C([2H])([2H])N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline?
The InChIKey is MWLBMGPQZJDFKZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3/i1D3.
What are the key properties of 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline?
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline has a molecular weight of 239.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 170549661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).