5-nitro-2-(trideuteriomethyl)aniline

C7H8N2O2 — CID 59470960

IUPAC5-nitro-2-(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3/i1D3
InChIKeyDSBIJCMXAIKKKI-FIBGUPNXSA-N
MW155.17 g/mol
LogP1.49
Rot. Bonds2

About 5-nitro-2-(trideuteriomethyl)aniline

5-nitro-2-(trideuteriomethyl)aniline (PubChem CID 59470960) has the molecular formula C7H8N2O2 and a molecular weight of 155.17 g/mol. Its IUPAC name is 5-nitro-2-(trideuteriomethyl)aniline.

Molecular Properties

Compound Name5-nitro-2-(trideuteriomethyl)aniline
PubChem CID59470960
Molecular FormulaC7H8N2O2
Molecular Weight155.17 g/mol
Exact Mass155.08
IUPAC Name5-nitro-2-(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3/i1D3
InChIKeyDSBIJCMXAIKKKI-FIBGUPNXSA-N
XLogP1.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-5-nitroaniline sulfate
CID 20841862
aniline;2-methyl-5-nitroaniline
CID 154966094
3-methoxypropan-1-amine;2-methyl-5-nitroaniline
CID 159209336
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
bis((2-amino-4-nitrophenyl)azanium) dichloride
CID 139061859
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
2-hydrazinyl-5-nitroaniline
CID 130769325
2-amino-4-nitrophenol;ethanol
CID 174857010
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline
CID 152752164
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(trideuteriomethyl)aniline?
The IUPAC name of 5-nitro-2-(trideuteriomethyl)aniline (CID 59470960) is 5-nitro-2-(trideuteriomethyl)aniline.
What is the SMILES notation for 5-nitro-2-(trideuteriomethyl)aniline?
The canonical SMILES for 5-nitro-2-(trideuteriomethyl)aniline is [2H]C([2H])([2H])c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 5-nitro-2-(trideuteriomethyl)aniline?
The InChIKey is DSBIJCMXAIKKKI-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3/i1D3.
What are the key properties of 5-nitro-2-(trideuteriomethyl)aniline?
5-nitro-2-(trideuteriomethyl)aniline has a molecular weight of 155.17 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(trideuteriomethyl)aniline is sourced from PubChem (CID 59470960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).