2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol

C16H14N4O7 — CID 71400777

IUPAC2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol
SMILESC=CC=C(C)c1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N.C6H3N3O7/c1-3-6-9(2)10-7-4-5-8-11-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1H2,2H3;1-2,10H
InChIKeyRZIFSJBSSQAZIV-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.79
Rot. Bonds5

About 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol

2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol (PubChem CID 71400777) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol
PubChem CID71400777
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC Name2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol
SMILESC=CC=C(C)c1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N.C6H3N3O7/c1-3-6-9(2)10-7-4-5-8-11-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1H2,2H3;1-2,10H
InChIKeyRZIFSJBSSQAZIV-UHFFFAOYSA-N
XLogP3.79
TPSA162.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
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
1H-benzimidazole;2,4,6-trinitrophenol
CID 71363503
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-N'-pyridin-2-ylpyridine-2-carboximidamide
CID 3097180
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2,4-dinitro-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135458967

Frequently Asked Questions

What is the IUPAC name of 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol?
The IUPAC name of 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol (CID 71400777) is 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol.
What is the SMILES notation for 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol?
The canonical SMILES for 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol is C=CC=C(C)c1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol?
The InChIKey is RZIFSJBSSQAZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C6H3N3O7/c1-3-6-9(2)10-7-4-5-8-11-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1H2,2H3;1-2,10H.
What are the key properties of 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol?
2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol has a molecular weight of 374.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol is sourced from PubChem (CID 71400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).