6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine

C8H8ClN3O — CID 91721292

IUPAC6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine
SMILESCCNc1cc(Cl)cc2nonc12
InChIInChI=1S/C8H8ClN3O/c1-2-10-6-3-5(9)4-7-8(6)12-13-11-7/h3-4,10H,2H2,1H3
InChIKeyFFLNFQGIBIXISX-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.31
Rot. Bonds2

About 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine

6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine (PubChem CID 91721292) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine
PubChem CID91721292
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine
SMILESCCNc1cc(Cl)cc2nonc12
InChIInChI=1S/C8H8ClN3O/c1-2-10-6-3-5(9)4-7-8(6)12-13-11-7/h3-4,10H,2H2,1H3
InChIKeyFFLNFQGIBIXISX-UHFFFAOYSA-N
XLogP2.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine (CID 91721292) is 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine is CCNc1cc(Cl)cc2nonc12.
What is the InChIKey of 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine?
The InChIKey is FFLNFQGIBIXISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-2-10-6-3-5(9)4-7-8(6)12-13-11-7/h3-4,10H,2H2,1H3.
What are the key properties of 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine?
6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine has a molecular weight of 197.62 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 91721292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).