2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol

C9H6Cl2N4O2 — CID 3544924

IUPAC2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol
SMILESNc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C9H6Cl2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+
InChIKeyIQUVUFAXEQJCGL-QLKAYGNNSA-N
MW273.08 g/mol
LogP2.41
Rot. Bonds2

About 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol

2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol (PubChem CID 3544924) has the molecular formula C9H6Cl2N4O2 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol
PubChem CID3544924
Molecular FormulaC9H6Cl2N4O2
Molecular Weight273.08 g/mol
Exact Mass271.99
IUPAC Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol
SMILESNc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C9H6Cl2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+
InChIKeyIQUVUFAXEQJCGL-QLKAYGNNSA-N
XLogP2.41
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol (CID 3544924) is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol is Nc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol?
The InChIKey is IQUVUFAXEQJCGL-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H6Cl2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol?
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol has a molecular weight of 273.08 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-dichlorophenol is sourced from PubChem (CID 3544924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).