4-chloro-7-nitro-2,1,3-benzoxadiazole

C6H2ClN3O3 — CID 25043

IUPAC4-chloro-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
InChIKeyIGHBXJSNZCFXNK-UHFFFAOYSA-N
MW199.55 g/mol
LogP1.78
Rot. Bonds1

About 4-chloro-7-nitro-2,1,3-benzoxadiazole

4-chloro-7-nitro-2,1,3-benzoxadiazole (PubChem CID 25043) has the molecular formula C6H2ClN3O3 and a molecular weight of 199.55 g/mol. Its IUPAC name is 4-chloro-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-chloro-7-nitro-2,1,3-benzoxadiazole
PubChem CID25043
Molecular FormulaC6H2ClN3O3
Molecular Weight199.55 g/mol
Exact Mass198.98
IUPAC Name4-chloro-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
InChIKeyIGHBXJSNZCFXNK-UHFFFAOYSA-N
XLogP1.78
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.55
LogP ≤ 51.78
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

7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3128197
7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2735302
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-Nitrobenzo-2-oxa-1,3-diazole
CID 27814
5-Chloro-4-(hydroxy(oxido)amino)-2,1,3-benzothiadiazole
CID 305449
7-Fluoro-4-nitrobenzo-2-oxa-1,3-diazole
CID 122123
4-Chloro-2,1,3-benzoxadiazole
CID 592984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-chloro-7-nitro-2,1,3-benzoxadiazole (CID 25043) is 4-chloro-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-chloro-7-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Cl)c2nonc12.
What is the InChIKey of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is IGHBXJSNZCFXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H.
What are the key properties of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
4-chloro-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 199.55 g/mol, XLogP of 1.78, 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-2,1,3-benzoxadiazole is sourced from PubChem (CID 25043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).