N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine

C7H7N3O5 — CID 71726401

IUPACN-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine
SMILES[2H]c1c(NO)c([2H])c([N+](=O)[O-])c(C([2H])([2H])[2H])c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3/i1D3,2D,3D
InChIKeyHTTDEAQRSCMCQS-RHIBPKLGSA-N
MW218.18 g/mol
LogP1.61
Rot. Bonds4

About N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine

N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine (PubChem CID 71726401) has the molecular formula C7H7N3O5 and a molecular weight of 218.18 g/mol. Its IUPAC name is N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine.

Molecular Properties

Compound NameN-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine
PubChem CID71726401
Molecular FormulaC7H7N3O5
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC NameN-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine
SMILES[2H]c1c(NO)c([2H])c([N+](=O)[O-])c(C([2H])([2H])[2H])c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3/i1D3,2D,3D
InChIKeyHTTDEAQRSCMCQS-RHIBPKLGSA-N
XLogP1.61
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine?
The IUPAC name of N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine (CID 71726401) is N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine.
What is the SMILES notation for N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine?
The canonical SMILES for N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine is [2H]c1c(NO)c([2H])c([N+](=O)[O-])c(C([2H])([2H])[2H])c1[N+](=O)[O-].
What is the InChIKey of N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine?
The InChIKey is HTTDEAQRSCMCQS-RHIBPKLGSA-N. The full InChI is InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3/i1D3,2D,3D.
What are the key properties of N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine?
N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine has a molecular weight of 218.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dideuterio-3,5-dinitro-4-(trideuteriomethyl)phenyl]hydroxylamine is sourced from PubChem (CID 71726401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).