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

C8H6ClN3O3 — CID 143124181

IUPAC5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole
SMILESCCc1cc(Cl)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H6ClN3O3/c1-2-4-3-5(9)8(12(13)14)7-6(4)10-15-11-7/h3H,2H2,1H3
InChIKeyOCXMJESPLRFPKE-UHFFFAOYSA-N
MW227.61 g/mol
LogP2.35
Rot. Bonds2

About 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole

5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole (PubChem CID 143124181) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole
PubChem CID143124181
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole
SMILESCCc1cc(Cl)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H6ClN3O3/c1-2-4-3-5(9)8(12(13)14)7-6(4)10-15-11-7/h3H,2H2,1H3
InChIKeyOCXMJESPLRFPKE-UHFFFAOYSA-N
XLogP2.35
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole (CID 143124181) is 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole is CCc1cc(Cl)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is OCXMJESPLRFPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c1-2-4-3-5(9)8(12(13)14)7-6(4)10-15-11-7/h3H,2H2,1H3.
What are the key properties of 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole?
5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 227.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-ethyl-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 143124181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).