methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate

C10H9ClFNO3 — CID 88860432

IUPACmethyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate
SMILESCOC(=O)c1ccc(/C(Cl)=N/O)cc1CF
InChIInChI=1S/C10H9ClFNO3/c1-16-10(14)8-3-2-6(9(11)13-15)4-7(8)5-12/h2-4,15H,5H2,1H3/b13-9-
InChIKeyVNHMJFJZBQQCEU-LCYFTJDESA-N
MW245.64 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate

methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate (PubChem CID 88860432) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate
PubChem CID88860432
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Namemethyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate
SMILESCOC(=O)c1ccc(/C(Cl)=N/O)cc1CF
InChIInChI=1S/C10H9ClFNO3/c1-16-10(14)8-3-2-6(9(11)13-15)4-7(8)5-12/h2-4,15H,5H2,1H3/b13-9-
InChIKeyVNHMJFJZBQQCEU-LCYFTJDESA-N
XLogP2.32
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.32
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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Related Compounds

methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate?
The IUPAC name of methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate (CID 88860432) is methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate?
The canonical SMILES for methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate is COC(=O)c1ccc(/C(Cl)=N/O)cc1CF.
What is the InChIKey of methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate?
The InChIKey is VNHMJFJZBQQCEU-LCYFTJDESA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-16-10(14)8-3-2-6(9(11)13-15)4-7(8)5-12/h2-4,15H,5H2,1H3/b13-9-.
What are the key properties of methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate?
methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate has a molecular weight of 245.64 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate is sourced from PubChem (CID 88860432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).