N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride

C9H6ClNO3 — CID 150379890

IUPACN-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride
SMILESO=C1OCc2cc(C(Cl)=NO)ccc21
InChIInChI=1S/C9H6ClNO3/c10-8(11-13)5-1-2-7-6(3-5)4-14-9(7)12/h1-3,13H,4H2
InChIKeyGZMREHDFJJXXGU-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.73
Rot. Bonds1

About N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride

N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride (PubChem CID 150379890) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride.

Molecular Properties

Compound NameN-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride
PubChem CID150379890
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC NameN-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride
SMILESO=C1OCc2cc(C(Cl)=NO)ccc21
InChIInChI=1S/C9H6ClNO3/c10-8(11-13)5-1-2-7-6(3-5)4-14-9(7)12/h1-3,13H,4H2
InChIKeyGZMREHDFJJXXGU-UHFFFAOYSA-N
XLogP1.73
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride?
The IUPAC name of N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride (CID 150379890) is N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride.
What is the SMILES notation for N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride?
The canonical SMILES for N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride is O=C1OCc2cc(C(Cl)=NO)ccc21.
What is the InChIKey of N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride?
The InChIKey is GZMREHDFJJXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8(11-13)5-1-2-7-6(3-5)4-14-9(7)12/h1-3,13H,4H2.
What are the key properties of N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride?
N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride has a molecular weight of 211.60 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-oxo-3H-2-benzofuran-5-carboximidoyl chloride is sourced from PubChem (CID 150379890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).