2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole

C12H5ClN6O6 — CID 57307785

IUPAC2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C12H5ClN6O6/c13-8-2-1-6(4-10(8)18(22)23)16-14-9-3-7(17(20)21)5-11(19(24)25)12(9)15-16/h1-5H
InChIKeySTEFZFRNDACJKB-UHFFFAOYSA-N
MW364.66 g/mol
LogP2.80
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole

2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole (PubChem CID 57307785) has the molecular formula C12H5ClN6O6 and a molecular weight of 364.66 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole
PubChem CID57307785
Molecular FormulaC12H5ClN6O6
Molecular Weight364.66 g/mol
Exact Mass364.00
IUPAC Name2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C12H5ClN6O6/c13-8-2-1-6(4-10(8)18(22)23)16-14-9-3-7(17(20)21)5-11(19(24)25)12(9)15-16/h1-5H
InChIKeySTEFZFRNDACJKB-UHFFFAOYSA-N
XLogP2.80
TPSA160.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(4-chloro-3-nitrophenyl)-[4-(4,6-dinitrobenzotriazol-2-yl)-2-nitrophenyl]diazene
CID 54119228
1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
CID 90029879
4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169
1,3-dinitrophenazine
CID 78388402
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
2-(4-methylphenyl)-4,6-dinitroindazole
CID 626844
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 107812145
4-chloro-2-(2-nitrophenyl)benzotriazole
CID 174500112
5-iodo-2-(4-nitrophenyl)benzotriazole
CID 24756732
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole (CID 57307785) is 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole is O=[N+]([O-])c1cc([N+](=O)[O-])c2nn(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole?
The InChIKey is STEFZFRNDACJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN6O6/c13-8-2-1-6(4-10(8)18(22)23)16-14-9-3-7(17(20)21)5-11(19(24)25)12(9)15-16/h1-5H.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole?
2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole has a molecular weight of 364.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole is sourced from PubChem (CID 57307785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).