benzonitrile;2,2-dinitroacetonitrile

C9H6N4O4 — CID 174896159

IUPACbenzonitrile;2,2-dinitroacetonitrile
SMILESN#CC([N+](=O)[O-])[N+](=O)[O-].N#Cc1ccccc1
InChIInChI=1S/C7H5N.C2HN3O4/c8-6-7-4-2-1-3-5-7;3-1-2(4(6)7)5(8)9/h1-5H;2H
InChIKeyIBQSGJHNFBMIOX-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.95
Rot. Bonds2

About benzonitrile;2,2-dinitroacetonitrile

benzonitrile;2,2-dinitroacetonitrile (PubChem CID 174896159) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is benzonitrile;2,2-dinitroacetonitrile.

Molecular Properties

Compound Namebenzonitrile;2,2-dinitroacetonitrile
PubChem CID174896159
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Namebenzonitrile;2,2-dinitroacetonitrile
SMILESN#CC([N+](=O)[O-])[N+](=O)[O-].N#Cc1ccccc1
InChIInChI=1S/C7H5N.C2HN3O4/c8-6-7-4-2-1-3-5-7;3-1-2(4(6)7)5(8)9/h1-5H;2H
InChIKeyIBQSGJHNFBMIOX-UHFFFAOYSA-N
XLogP0.95
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(14N)benzonitrile
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sodium;benzonitrile;hydroxide
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benzonitrile;hydron;fluoride
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tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
benzonitrile;hypoiodous acid
CID 174504508
benzonitrile;sulfamide
CID 159924446
acetaldehyde;benzonitrile;hydrate
CID 174391399
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
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bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
sodium;benzonitrile;ethane
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bis(benzonitrile);dibromonickel
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Frequently Asked Questions

What is the IUPAC name of benzonitrile;2,2-dinitroacetonitrile?
The IUPAC name of benzonitrile;2,2-dinitroacetonitrile (CID 174896159) is benzonitrile;2,2-dinitroacetonitrile.
What is the SMILES notation for benzonitrile;2,2-dinitroacetonitrile?
The canonical SMILES for benzonitrile;2,2-dinitroacetonitrile is N#CC([N+](=O)[O-])[N+](=O)[O-].N#Cc1ccccc1.
What is the InChIKey of benzonitrile;2,2-dinitroacetonitrile?
The InChIKey is IBQSGJHNFBMIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C2HN3O4/c8-6-7-4-2-1-3-5-7;3-1-2(4(6)7)5(8)9/h1-5H;2H.
What are the key properties of benzonitrile;2,2-dinitroacetonitrile?
benzonitrile;2,2-dinitroacetonitrile has a molecular weight of 234.17 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;2,2-dinitroacetonitrile is sourced from PubChem (CID 174896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).