2,3-dinitroazetidine;hydrochloride

C3H6ClN3O4 — CID 126582236

IUPAC2,3-dinitroazetidine;hydrochloride
SMILESCl.O=[N+]([O-])C1CNC1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.ClH/c7-5(8)2-1-4-3(2)6(9)10;/h2-4H,1H2;1H
InChIKeyLLNJKHWDOIZGML-UHFFFAOYSA-N
MW183.55 g/mol
LogP-0.74
Rot. Bonds2

About 2,3-dinitroazetidine;hydrochloride

2,3-dinitroazetidine;hydrochloride (PubChem CID 126582236) has the molecular formula C3H6ClN3O4 and a molecular weight of 183.55 g/mol. Its IUPAC name is 2,3-dinitroazetidine;hydrochloride.

Molecular Properties

Compound Name2,3-dinitroazetidine;hydrochloride
PubChem CID126582236
Molecular FormulaC3H6ClN3O4
Molecular Weight183.55 g/mol
Exact Mass183.00
IUPAC Name2,3-dinitroazetidine;hydrochloride
SMILESCl.O=[N+]([O-])C1CNC1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.ClH/c7-5(8)2-1-4-3(2)6(9)10;/h2-4H,1H2;1H
InChIKeyLLNJKHWDOIZGML-UHFFFAOYSA-N
XLogP-0.74
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.55
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
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

3-nitroazetidine
CID 67966002
1,2-dinitrocyclohexane
CID 19756713
(3S,4S)-3-nitro-4-(trifluoromethyl)piperidine
CID 97357613
2-nitroimidazolidine
CID 19360746
trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537
2-nitro-2,5-dihydro-1H-pyrrole
CID 123517851
2-cyclopropyl-3-nitro-5-propan-2-ylpiperazine
CID 175284417
6-nitro-3-azabicyclo[3.1.0]hexane
CID 21311086
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
2-chloro-1,3-dinitrocyclohexane
CID 154109386
tetrakis(lanthanum(3+));trinitrate
CID 19804472
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitroazetidine;hydrochloride?
The IUPAC name of 2,3-dinitroazetidine;hydrochloride (CID 126582236) is 2,3-dinitroazetidine;hydrochloride.
What is the SMILES notation for 2,3-dinitroazetidine;hydrochloride?
The canonical SMILES for 2,3-dinitroazetidine;hydrochloride is Cl.O=[N+]([O-])C1CNC1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitroazetidine;hydrochloride?
The InChIKey is LLNJKHWDOIZGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O4.ClH/c7-5(8)2-1-4-3(2)6(9)10;/h2-4H,1H2;1H.
What are the key properties of 2,3-dinitroazetidine;hydrochloride?
2,3-dinitroazetidine;hydrochloride has a molecular weight of 183.55 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitroazetidine;hydrochloride is sourced from PubChem (CID 126582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).