alumane;2,4,6-trinitrophenol;hydrate

C6H8AlN3O8 — CID 173341136

IUPACalumane;2,4,6-trinitrophenol;hydrate
SMILESO.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[AlH3]
InChIInChI=1S/C6H3N3O7.Al.H2O.3H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;/h1-2,10H;;1H2;;;
InChIKeyOROKXVBRZUCYDW-UHFFFAOYSA-N
MW277.12 g/mol
LogP-0.89
Rot. Bonds3

About alumane;2,4,6-trinitrophenol;hydrate

alumane;2,4,6-trinitrophenol;hydrate (PubChem CID 173341136) has the molecular formula C6H8AlN3O8 and a molecular weight of 277.12 g/mol. Its IUPAC name is alumane;2,4,6-trinitrophenol;hydrate.

Molecular Properties

Compound Namealumane;2,4,6-trinitrophenol;hydrate
PubChem CID173341136
Molecular FormulaC6H8AlN3O8
Molecular Weight277.12 g/mol
Exact Mass277.01
IUPAC Namealumane;2,4,6-trinitrophenol;hydrate
SMILESO.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[AlH3]
InChIInChI=1S/C6H3N3O7.Al.H2O.3H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;/h1-2,10H;;1H2;;;
InChIKeyOROKXVBRZUCYDW-UHFFFAOYSA-N
XLogP-0.89
TPSA181.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
CID 45157719
CID 45157719
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of alumane;2,4,6-trinitrophenol;hydrate?
The IUPAC name of alumane;2,4,6-trinitrophenol;hydrate (CID 173341136) is alumane;2,4,6-trinitrophenol;hydrate.
What is the SMILES notation for alumane;2,4,6-trinitrophenol;hydrate?
The canonical SMILES for alumane;2,4,6-trinitrophenol;hydrate is O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[AlH3].
What is the InChIKey of alumane;2,4,6-trinitrophenol;hydrate?
The InChIKey is OROKXVBRZUCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.Al.H2O.3H/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;;;;/h1-2,10H;;1H2;;;.
What are the key properties of alumane;2,4,6-trinitrophenol;hydrate?
alumane;2,4,6-trinitrophenol;hydrate has a molecular weight of 277.12 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;2,4,6-trinitrophenol;hydrate is sourced from PubChem (CID 173341136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).