5-bromo-2-methylpyridine;2,4,6-trinitrophenol

C12H9BrN4O7 — CID 122359895

IUPAC5-bromo-2-methylpyridine;2,4,6-trinitrophenol
SMILESCc1ccc(Br)cn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H6BrN.C6H3N3O7/c1-5-2-3-6(7)4-8-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-4H,1H3;1-2,10H
InChIKeyFRRMXXDQAXLIQK-UHFFFAOYSA-N
MW401.13 g/mol
LogP3.27
Rot. Bonds3

About 5-bromo-2-methylpyridine;2,4,6-trinitrophenol

5-bromo-2-methylpyridine;2,4,6-trinitrophenol (PubChem CID 122359895) has the molecular formula C12H9BrN4O7 and a molecular weight of 401.13 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;2,4,6-trinitrophenol
PubChem CID122359895
Molecular FormulaC12H9BrN4O7
Molecular Weight401.13 g/mol
Exact Mass399.97
IUPAC Name5-bromo-2-methylpyridine;2,4,6-trinitrophenol
SMILESCc1ccc(Br)cn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H6BrN.C6H3N3O7/c1-5-2-3-6(7)4-8-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-4H,1H3;1-2,10H
InChIKeyFRRMXXDQAXLIQK-UHFFFAOYSA-N
XLogP3.27
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

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
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
4-chloro-2,6-dimethylpyridine;2,4,6-trinitrophenol
CID 172885312
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3274158
ethane;2-methyl-5-nitropyridine
CID 123657002
5-bromo-2-methylpyridine;formic acid
CID 174794271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;2,4,6-trinitrophenol?
The IUPAC name of 5-bromo-2-methylpyridine;2,4,6-trinitrophenol (CID 122359895) is 5-bromo-2-methylpyridine;2,4,6-trinitrophenol.
What is the SMILES notation for 5-bromo-2-methylpyridine;2,4,6-trinitrophenol?
The canonical SMILES for 5-bromo-2-methylpyridine;2,4,6-trinitrophenol is Cc1ccc(Br)cn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-methylpyridine;2,4,6-trinitrophenol?
The InChIKey is FRRMXXDQAXLIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C6H3N3O7/c1-5-2-3-6(7)4-8-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-4H,1H3;1-2,10H.
What are the key properties of 5-bromo-2-methylpyridine;2,4,6-trinitrophenol?
5-bromo-2-methylpyridine;2,4,6-trinitrophenol has a molecular weight of 401.13 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;2,4,6-trinitrophenol is sourced from PubChem (CID 122359895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).