2,3-dinitrobenzonitrile;hydrochloride

C7H4ClN3O4 — CID 19591333

IUPAC2,3-dinitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4.ClH/c8-4-5-2-1-3-6(9(11)12)7(5)10(13)14;/h1-3H;1H
InChIKeyARMKNDYYQAAFEL-UHFFFAOYSA-N
MW229.58 g/mol
LogP1.80
Rot. Bonds2

About 2,3-dinitrobenzonitrile;hydrochloride

2,3-dinitrobenzonitrile;hydrochloride (PubChem CID 19591333) has the molecular formula C7H4ClN3O4 and a molecular weight of 229.58 g/mol. Its IUPAC name is 2,3-dinitrobenzonitrile;hydrochloride.

Molecular Properties

Compound Name2,3-dinitrobenzonitrile;hydrochloride
PubChem CID19591333
Molecular FormulaC7H4ClN3O4
Molecular Weight229.58 g/mol
Exact Mass228.99
IUPAC Name2,3-dinitrobenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H3N3O4.ClH/c8-4-5-2-1-3-6(9(11)12)7(5)10(13)14;/h1-3H;1H
InChIKeyARMKNDYYQAAFEL-UHFFFAOYSA-N
XLogP1.80
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.58
LogP ≤ 51.80
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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3-nitro-2-sulfanylbenzonitrile
CID 91874106
hydrazine;1,2,3-trinitrobenzene
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1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 104720094
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
CID 54330096
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
3-(1-hydroxypropan-2-ylsulfanyl)-2-nitrobenzonitrile
CID 104719932
acetonitrile;1,2-dinitrobenzene
CID 174895848
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrobenzonitrile;hydrochloride?
The IUPAC name of 2,3-dinitrobenzonitrile;hydrochloride (CID 19591333) is 2,3-dinitrobenzonitrile;hydrochloride.
What is the SMILES notation for 2,3-dinitrobenzonitrile;hydrochloride?
The canonical SMILES for 2,3-dinitrobenzonitrile;hydrochloride is Cl.N#Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrobenzonitrile;hydrochloride?
The InChIKey is ARMKNDYYQAAFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4.ClH/c8-4-5-2-1-3-6(9(11)12)7(5)10(13)14;/h1-3H;1H.
What are the key properties of 2,3-dinitrobenzonitrile;hydrochloride?
2,3-dinitrobenzonitrile;hydrochloride has a molecular weight of 229.58 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrobenzonitrile;hydrochloride is sourced from PubChem (CID 19591333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).