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

C6H2ClN3O3 — CID 533911

IUPAC5-chloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2nonc12
InChIInChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKeyJJXNKZYCHQVCND-UHFFFAOYSA-N
MW199.55 g/mol
LogP1.78
Rot. Bonds1

About 5-chloro-4-nitro-2,1,3-benzoxadiazole

5-chloro-4-nitro-2,1,3-benzoxadiazole (PubChem CID 533911) has the molecular formula C6H2ClN3O3 and a molecular weight of 199.55 g/mol. Its IUPAC name is 5-chloro-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-chloro-4-nitro-2,1,3-benzoxadiazole
PubChem CID533911
Molecular FormulaC6H2ClN3O3
Molecular Weight199.55 g/mol
Exact Mass198.98
IUPAC Name5-chloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cl)ccc2nonc12
InChIInChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKeyJJXNKZYCHQVCND-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': 'diazox_B(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

NBD-Cl
CID 25043
4-Nitro-2,1,3-benzothiadiazole
CID 81062
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
5,7-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
4-Nitrobenzofuroxan
CID 29244
4-Nitrobenzofurazan 3-oxide
CID 234270

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-chloro-4-nitro-2,1,3-benzoxadiazole (CID 533911) is 5-chloro-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-chloro-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-chloro-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Cl)ccc2nonc12.
What is the InChIKey of 5-chloro-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is JJXNKZYCHQVCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H.
What are the key properties of 5-chloro-4-nitro-2,1,3-benzoxadiazole?
5-chloro-4-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 5-chloro-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 533911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).