2-chloro-1,3,5-trinitrobenzene

C6H2ClN3O6 — CID 6953

IUPAC2-chloro-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChIKeyHJRJRUMKQCMYDL-UHFFFAOYSA-N
MW247.55 g/mol
LogP2.06
Rot. Bonds3

About 2-chloro-1,3,5-trinitrobenzene

2-chloro-1,3,5-trinitrobenzene (PubChem CID 6953) has the molecular formula C6H2ClN3O6 and a molecular weight of 247.55 g/mol. Its IUPAC name is 2-chloro-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-chloro-1,3,5-trinitrobenzene
PubChem CID6953
Molecular FormulaC6H2ClN3O6
Molecular Weight247.55 g/mol
Exact Mass246.96
IUPAC Name2-chloro-1,3,5-trinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChIKeyHJRJRUMKQCMYDL-UHFFFAOYSA-N
XLogP2.06
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3,5-trinitrobenzene?
The IUPAC name of 2-chloro-1,3,5-trinitrobenzene (CID 6953) is 2-chloro-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-chloro-1,3,5-trinitrobenzene?
The canonical SMILES for 2-chloro-1,3,5-trinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-1,3,5-trinitrobenzene?
The InChIKey is HJRJRUMKQCMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H.
What are the key properties of 2-chloro-1,3,5-trinitrobenzene?
2-chloro-1,3,5-trinitrobenzene has a molecular weight of 247.55 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,5-trinitrobenzene is sourced from PubChem (CID 6953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).