methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate

C9H7ClFNO3 — CID 87481862

IUPACmethyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(Cl)=NO)cc1F
InChIInChI=1S/C9H7ClFNO3/c1-15-9(13)6-3-2-5(4-7(6)11)8(10)12-14/h2-4,14H,1H3
InChIKeyJXFODIVNTZSDOT-UHFFFAOYSA-N
MW231.61 g/mol
LogP1.99
Rot. Bonds2

About methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate

methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate (PubChem CID 87481862) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
PubChem CID87481862
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Namemethyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(Cl)=NO)cc1F
InChIInChI=1S/C9H7ClFNO3/c1-15-9(13)6-3-2-5(4-7(6)11)8(10)12-14/h2-4,14H,1H3
InChIKeyJXFODIVNTZSDOT-UHFFFAOYSA-N
XLogP1.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 51.99
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-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-(fluoromethyl)benzoate
CID 88860432
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
CID 172956734
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
CID 66666881
CID 66666881
methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 135057467
4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
CID 131740876
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915

Frequently Asked Questions

What is the IUPAC name of methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate?
The IUPAC name of methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate (CID 87481862) is methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate is COC(=O)c1ccc(C(Cl)=NO)cc1F.
What is the InChIKey of methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate?
The InChIKey is JXFODIVNTZSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c1-15-9(13)6-3-2-5(4-7(6)11)8(10)12-14/h2-4,14H,1H3.
What are the key properties of methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate?
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate has a molecular weight of 231.61 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate is sourced from PubChem (CID 87481862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).