sodium;acetonitrile;1,4-dinitrobenzene;hydride

C8H8N3NaO4 — CID 175263716

IUPACsodium;acetonitrile;1,4-dinitrobenzene;hydride
SMILESCC#N.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[H-].[Na+]
InChIInChI=1S/C6H4N2O4.C2H3N.Na.H/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3;;/h1-4H;1H3;;/q;;+1;-1
InChIKeyXVIXCVUXJHUJBI-UHFFFAOYSA-N
MW233.16 g/mol
LogP-0.85
Rot. Bonds2

About sodium;acetonitrile;1,4-dinitrobenzene;hydride

sodium;acetonitrile;1,4-dinitrobenzene;hydride (PubChem CID 175263716) has the molecular formula C8H8N3NaO4 and a molecular weight of 233.16 g/mol. Its IUPAC name is sodium;acetonitrile;1,4-dinitrobenzene;hydride.

Molecular Properties

Compound Namesodium;acetonitrile;1,4-dinitrobenzene;hydride
PubChem CID175263716
Molecular FormulaC8H8N3NaO4
Molecular Weight233.16 g/mol
Exact Mass233.04
IUPAC Namesodium;acetonitrile;1,4-dinitrobenzene;hydride
SMILESCC#N.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[H-].[Na+]
InChIInChI=1S/C6H4N2O4.C2H3N.Na.H/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3;;/h1-4H;1H3;;/q;;+1;-1
InChIKeyXVIXCVUXJHUJBI-UHFFFAOYSA-N
XLogP-0.85
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;acetonitrile;1,4-dinitrobenzene;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;4-nitroaniline
CID 174897540
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
methanamine;4-nitroaniline
CID 22708932
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
sodium;4-nitrophenolate;dihydrate
CID 2735104
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
acetonitrile;1,2-dinitrobenzene
CID 174895848
CID 59711141
CID 59711141
sodium;azane;4-nitrophenolate
CID 174872097
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-bromo-4-nitrobenzene;ethane
CID 91498714
calcium;hydride;4-nitrophenol
CID 173414286

Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;1,4-dinitrobenzene;hydride?
The IUPAC name of sodium;acetonitrile;1,4-dinitrobenzene;hydride (CID 175263716) is sodium;acetonitrile;1,4-dinitrobenzene;hydride.
What is the SMILES notation for sodium;acetonitrile;1,4-dinitrobenzene;hydride?
The canonical SMILES for sodium;acetonitrile;1,4-dinitrobenzene;hydride is CC#N.O=[N+]([O-])c1ccc([N+](=O)[O-])cc1.[H-].[Na+].
What is the InChIKey of sodium;acetonitrile;1,4-dinitrobenzene;hydride?
The InChIKey is XVIXCVUXJHUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.C2H3N.Na.H/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2-3;;/h1-4H;1H3;;/q;;+1;-1.
What are the key properties of sodium;acetonitrile;1,4-dinitrobenzene;hydride?
sodium;acetonitrile;1,4-dinitrobenzene;hydride has a molecular weight of 233.16 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;1,4-dinitrobenzene;hydride is sourced from PubChem (CID 175263716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).