N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol

C13H13N5O8 — CID 44887172

IUPACN,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol
SMILESC[N+](C)([O-])c1cccnc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H10N2O.C6H3N3O7/c1-9(2,10)7-4-3-5-8-6-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H,1-2H3;1-2,10H
InChIKeyOFTLVTSLSYJTQU-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.26
Rot. Bonds4

About N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol

N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol (PubChem CID 44887172) has the molecular formula C13H13N5O8 and a molecular weight of 367.27 g/mol. Its IUPAC name is N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol
PubChem CID44887172
Molecular FormulaC13H13N5O8
Molecular Weight367.27 g/mol
Exact Mass367.08
IUPAC NameN,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol
SMILESC[N+](C)([O-])c1cccnc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H10N2O.C6H3N3O7/c1-9(2,10)7-4-3-5-8-6-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H,1-2H3;1-2,10H
InChIKeyOFTLVTSLSYJTQU-UHFFFAOYSA-N
XLogP2.26
TPSA185.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylpyridin-3-amine oxide
CID 3448386
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
5-bromo-2-methylpyridine;2,4,6-trinitrophenol
CID 122359895
4-methylisoquinoline;2,4,6-trinitrophenol
CID 172885305
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol?
The IUPAC name of N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol (CID 44887172) is N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol.
What is the SMILES notation for N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol?
The canonical SMILES for N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol is C[N+](C)([O-])c1cccnc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol?
The InChIKey is OFTLVTSLSYJTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O.C6H3N3O7/c1-9(2,10)7-4-3-5-8-6-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6H,1-2H3;1-2,10H.
What are the key properties of N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol?
N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol has a molecular weight of 367.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpyridin-3-amine oxide;2,4,6-trinitrophenol is sourced from PubChem (CID 44887172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).