5,7-dichloro-4-nitro-2,1,3-benzoxadiazole

C6HCl2N3O3 — CID 578881

IUPAC5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c2nonc12
InChIInChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeySCVFVTLATGCDGT-UHFFFAOYSA-N
MW234.00 g/mol
LogP2.44
Rot. Bonds1

About 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole

5,7-dichloro-4-nitro-2,1,3-benzoxadiazole (PubChem CID 578881) has the molecular formula C6HCl2N3O3 and a molecular weight of 234.00 g/mol. Its IUPAC name is 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
PubChem CID578881
Molecular FormulaC6HCl2N3O3
Molecular Weight234.00 g/mol
Exact Mass232.94
IUPAC Name5,7-dichloro-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c2nonc12
InChIInChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeySCVFVTLATGCDGT-UHFFFAOYSA-N
XLogP2.44
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 52.44
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
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-Chlorobenzofurazan
CID 592985
5-Chloro-4-(hydroxy(oxido)amino)-2,1,3-benzothiadiazole
CID 305449
4-Chloro-2,1,3-benzoxadiazole
CID 592984
Benzofurazan, 4-chloro-7-nitro-, 3-oxide
CID 29050
5,7-Dichloro-4-nitro-2,1,3-benzothiadiazole
CID 613081
5,7-Dichloro-2,1,3-benzothiadiazol-4-amine
CID 305681
1H-Benzotriazole, 5-chloro-7-nitro-
CID 83130

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole (CID 578881) is 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Cl)cc(Cl)c2nonc12.
What is the InChIKey of 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is SCVFVTLATGCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2N3O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H.
What are the key properties of 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole?
5,7-dichloro-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 234.00 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).