4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

C6H2ClN3O4 — CID 29050

IUPAC4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(Cl)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2ClN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H
InChIKeyIWKPOHLVJRTYGQ-UHFFFAOYSA-N
MW215.55 g/mol
LogP1.02
Rot. Bonds1

About 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 29050) has the molecular formula C6H2ClN3O4 and a molecular weight of 215.55 g/mol. Its IUPAC name is 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID29050
Molecular FormulaC6H2ClN3O4
Molecular Weight215.55 g/mol
Exact Mass214.97
IUPAC Name4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(Cl)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2ClN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H
InChIKeyIWKPOHLVJRTYGQ-UHFFFAOYSA-N
XLogP1.02
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.55
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NBD-Cl
CID 25043
7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2735302
5-Chloro-4-(hydroxy(oxido)amino)-2,1,3-benzothiadiazole
CID 305449
5-Chlorobenzofurazan 1-oxide
CID 140222
5-Chlorobenzofurazan 3-oxide
CID 289474
5-Chloro-4-nitro-2,1,3-benzoxadiazole
CID 533911
5,7-Dichloro-4-nitro-2,1,3-benzoxadiazole
CID 578881
5-Chlorobenzofurazan
CID 592985
4-Amino-5-chloro-2,1,3-benzothiadiazole
CID 771620
4-Nitrobenzofuroxan
CID 29244
4-Nitrobenzofurazan 3-oxide
CID 234270
4-Chloro-2,1,3-benzoxadiazole
CID 592984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 29050) is 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is O=[N+]([O-])c1ccc(Cl)c2c1no[n+]2[O-].
What is the InChIKey of 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is IWKPOHLVJRTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O4/c7-3-1-2-4(9(11)12)5-6(3)10(13)14-8-5/h1-2H.
What are the key properties of 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 215.55 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 29050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).