pyridin-2-amine;2,4,6-trinitrophenol

C11H9N5O7 — CID 54605967

IUPACpyridin-2-amine;2,4,6-trinitrophenol
SMILESNc1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H6N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;6-5-3-1-2-4-7-5/h1-2,10H;1-4H,(H2,6,7)
InChIKeyNIFUADPRWMMPAN-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.78
Rot. Bonds3

About pyridin-2-amine;2,4,6-trinitrophenol

pyridin-2-amine;2,4,6-trinitrophenol (PubChem CID 54605967) has the molecular formula C11H9N5O7 and a molecular weight of 323.22 g/mol. Its IUPAC name is pyridin-2-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound Namepyridin-2-amine;2,4,6-trinitrophenol
PubChem CID54605967
Molecular FormulaC11H9N5O7
Molecular Weight323.22 g/mol
Exact Mass323.05
IUPAC Namepyridin-2-amine;2,4,6-trinitrophenol
SMILESNc1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C5H6N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;6-5-3-1-2-4-7-5/h1-2,10H;1-4H,(H2,6,7)
InChIKeyNIFUADPRWMMPAN-UHFFFAOYSA-N
XLogP1.78
TPSA188.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 88826081
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CID 131879151
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titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
CID 45157719
CID 45157719
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
CID 87917711
1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
CID 23723893
2-penta-2,4-dien-2-ylpyridine;2,4,6-trinitrophenol
CID 71400777
alumane;2,4,6-trinitrophenol;hydrate
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Frequently Asked Questions

What is the IUPAC name of pyridin-2-amine;2,4,6-trinitrophenol?
The IUPAC name of pyridin-2-amine;2,4,6-trinitrophenol (CID 54605967) is pyridin-2-amine;2,4,6-trinitrophenol.
What is the SMILES notation for pyridin-2-amine;2,4,6-trinitrophenol?
The canonical SMILES for pyridin-2-amine;2,4,6-trinitrophenol is Nc1ccccn1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of pyridin-2-amine;2,4,6-trinitrophenol?
The InChIKey is NIFUADPRWMMPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C5H6N2/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;6-5-3-1-2-4-7-5/h1-2,10H;1-4H,(H2,6,7).
What are the key properties of pyridin-2-amine;2,4,6-trinitrophenol?
pyridin-2-amine;2,4,6-trinitrophenol has a molecular weight of 323.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 54605967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).