acetonitrile;1,2-dinitrobenzene

C8H7N3O4 — CID 174895848

IUPACacetonitrile;1,2-dinitrobenzene
SMILESCC#N.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4.C2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3/h1-4H;1H3
InChIKeyNRQFZJNMIQUDGM-UHFFFAOYSA-N
MW209.16 g/mol
LogP2.03
Rot. Bonds2

About acetonitrile;1,2-dinitrobenzene

acetonitrile;1,2-dinitrobenzene (PubChem CID 174895848) has the molecular formula C8H7N3O4 and a molecular weight of 209.16 g/mol. Its IUPAC name is acetonitrile;1,2-dinitrobenzene.

Molecular Properties

Compound Nameacetonitrile;1,2-dinitrobenzene
PubChem CID174895848
Molecular FormulaC8H7N3O4
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Nameacetonitrile;1,2-dinitrobenzene
SMILESCC#N.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4.C2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3/h1-4H;1H3
InChIKeyNRQFZJNMIQUDGM-UHFFFAOYSA-N
XLogP2.03
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 52.03
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'}

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Related Compounds

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CID 158959684
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CID 175263716
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
methanol;2-nitrophenol
CID 157303764
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-(2-nitrophenoxy)propanenitrile
CID 60625801
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
(2-nitrophenyl)selanyl cyanate
CID 11379526
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,2-dinitrobenzene?
The IUPAC name of acetonitrile;1,2-dinitrobenzene (CID 174895848) is acetonitrile;1,2-dinitrobenzene.
What is the SMILES notation for acetonitrile;1,2-dinitrobenzene?
The canonical SMILES for acetonitrile;1,2-dinitrobenzene is CC#N.O=[N+]([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of acetonitrile;1,2-dinitrobenzene?
The InChIKey is NRQFZJNMIQUDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.C2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3/h1-4H;1H3.
What are the key properties of acetonitrile;1,2-dinitrobenzene?
acetonitrile;1,2-dinitrobenzene has a molecular weight of 209.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,2-dinitrobenzene is sourced from PubChem (CID 174895848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).