diethylalumanylium;nitrobenzene;chloride

C10H15AlClNO2 — CID 174800840

IUPACdiethylalumanylium;nitrobenzene;chloride
SMILESCC[Al+]CC.O=[N+]([O-])c1ccccc1.[Cl-]
InChIInChI=1S/C6H5NO2.2C2H5.Al.ClH/c8-7(9)6-4-2-1-3-5-6;2*1-2;;/h1-5H;2*1H2,2H3;;1H/q;;;+1;/p-1
InChIKeyRBNJCKASFXEHCN-UHFFFAOYSA-M
MW243.67 g/mol
LogP0.17
Rot. Bonds3

About diethylalumanylium;nitrobenzene;chloride

diethylalumanylium;nitrobenzene;chloride (PubChem CID 174800840) has the molecular formula C10H15AlClNO2 and a molecular weight of 243.67 g/mol. Its IUPAC name is diethylalumanylium;nitrobenzene;chloride.

Molecular Properties

Compound Namediethylalumanylium;nitrobenzene;chloride
PubChem CID174800840
Molecular FormulaC10H15AlClNO2
Molecular Weight243.67 g/mol
Exact Mass243.06
IUPAC Namediethylalumanylium;nitrobenzene;chloride
SMILESCC[Al+]CC.O=[N+]([O-])c1ccccc1.[Cl-]
InChIInChI=1S/C6H5NO2.2C2H5.Al.ClH/c8-7(9)6-4-2-1-3-5-6;2*1-2;;/h1-5H;2*1H2,2H3;;1H/q;;;+1;/p-1
InChIKeyRBNJCKASFXEHCN-UHFFFAOYSA-M
XLogP0.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of diethylalumanylium;nitrobenzene;chloride?
The IUPAC name of diethylalumanylium;nitrobenzene;chloride (CID 174800840) is diethylalumanylium;nitrobenzene;chloride.
What is the SMILES notation for diethylalumanylium;nitrobenzene;chloride?
The canonical SMILES for diethylalumanylium;nitrobenzene;chloride is CC[Al+]CC.O=[N+]([O-])c1ccccc1.[Cl-].
What is the InChIKey of diethylalumanylium;nitrobenzene;chloride?
The InChIKey is RBNJCKASFXEHCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO2.2C2H5.Al.ClH/c8-7(9)6-4-2-1-3-5-6;2*1-2;;/h1-5H;2*1H2,2H3;;1H/q;;;+1;/p-1.
What are the key properties of diethylalumanylium;nitrobenzene;chloride?
diethylalumanylium;nitrobenzene;chloride has a molecular weight of 243.67 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylalumanylium;nitrobenzene;chloride is sourced from PubChem (CID 174800840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).