4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride

C8H4ClFN2O — CID 131740876

IUPAC4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
SMILESN#Cc1ccc(C(Cl)=NO)cc1F
InChIInChI=1S/C8H4ClFN2O/c9-8(12-13)5-1-2-6(4-11)7(10)3-5/h1-3,13H
InChIKeyDJKNAKSUFANFCN-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.07
Rot. Bonds1

About 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride

4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride (PubChem CID 131740876) has the molecular formula C8H4ClFN2O and a molecular weight of 198.58 g/mol. Its IUPAC name is 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride.

Molecular Properties

Compound Name4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
PubChem CID131740876
Molecular FormulaC8H4ClFN2O
Molecular Weight198.58 g/mol
Exact Mass198.00
IUPAC Name4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
SMILESN#Cc1ccc(C(Cl)=NO)cc1F
InChIInChI=1S/C8H4ClFN2O/c9-8(12-13)5-1-2-6(4-11)7(10)3-5/h1-3,13H
InChIKeyDJKNAKSUFANFCN-UHFFFAOYSA-N
XLogP2.07
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride?
The IUPAC name of 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride (CID 131740876) is 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride.
What is the SMILES notation for 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride?
The canonical SMILES for 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride is N#Cc1ccc(C(Cl)=NO)cc1F.
What is the InChIKey of 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride?
The InChIKey is DJKNAKSUFANFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2O/c9-8(12-13)5-1-2-6(4-11)7(10)3-5/h1-3,13H.
What are the key properties of 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride?
4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride has a molecular weight of 198.58 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride is sourced from PubChem (CID 131740876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).