methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate

C11H12FNO3 — CID 135057467

IUPACmethyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
SMILESCO/N=C(\C)c1ccc(C(=O)OC)cc1F
InChIInChI=1S/C11H12FNO3/c1-7(13-16-3)9-5-4-8(6-10(9)12)11(14)15-2/h4-6H,1-3H3/b13-7+
InChIKeyKUHVWJUSJQDSAG-NTUHNPAUSA-N
MW225.22 g/mol
LogP1.98
Rot. Bonds3

About methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate

methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate (PubChem CID 135057467) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
PubChem CID135057467
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
SMILESCO/N=C(\C)c1ccc(C(=O)OC)cc1F
InChIInChI=1S/C11H12FNO3/c1-7(13-16-3)9-5-4-8(6-10(9)12)11(14)15-2/h4-6H,1-3H3/b13-7+
InChIKeyKUHVWJUSJQDSAG-NTUHNPAUSA-N
XLogP1.98
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
(E)-1-(2-fluoro-4-methoxyphenyl)-N-methoxyethanimine
CID 135075443
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
CID 139404513
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate (CID 135057467) is methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate is CO/N=C(\C)c1ccc(C(=O)OC)cc1F.
What is the InChIKey of methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate?
The InChIKey is KUHVWJUSJQDSAG-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(13-16-3)9-5-4-8(6-10(9)12)11(14)15-2/h4-6H,1-3H3/b13-7+.
What are the key properties of methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate?
methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate has a molecular weight of 225.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 135057467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).