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

C9H7ClN4O2 — CID 3533148

IUPAC2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol
SMILESNc1nonc1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C9H7ClN4O2/c10-6-1-2-7(15)5(3-6)4-12-9-8(11)13-16-14-9/h1-4,15H,(H2,11,13)/b12-4+
InChIKeyQUTYAYCEXUSEJY-UUILKARUSA-N
MW238.63 g/mol
LogP1.76
Rot. Bonds2

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

2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol (PubChem CID 3533148) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol
PubChem CID3533148
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol
SMILESNc1nonc1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C9H7ClN4O2/c10-6-1-2-7(15)5(3-6)4-12-9-8(11)13-16-14-9/h1-4,15H,(H2,11,13)/b12-4+
InChIKeyQUTYAYCEXUSEJY-UUILKARUSA-N
XLogP1.76
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.76
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-chlorophenol?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol (CID 3533148) is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol is Nc1nonc1/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol?
The InChIKey is QUTYAYCEXUSEJY-UUILKARUSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-6-1-2-7(15)5(3-6)4-12-9-8(11)13-16-14-9/h1-4,15H,(H2,11,13)/b12-4+.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol?
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-chlorophenol has a molecular weight of 238.63 g/mol, XLogP of 1.76, 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-chlorophenol is sourced from PubChem (CID 3533148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).