methyl 3-fluoro-4-isocyanobenzoate

C9H6FNO2 — CID 55265438

IUPACmethyl 3-fluoro-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1F
InChIInChI=1S/C9H6FNO2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5H,2H3
InChIKeyNJHFWAMAIUWOHO-UHFFFAOYSA-N
MW179.15 g/mol
LogP2.16
Rot. Bonds1

About methyl 3-fluoro-4-isocyanobenzoate

methyl 3-fluoro-4-isocyanobenzoate (PubChem CID 55265438) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is methyl 3-fluoro-4-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-isocyanobenzoate
PubChem CID55265438
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Namemethyl 3-fluoro-4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)OC)cc1F
InChIInChI=1S/C9H6FNO2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5H,2H3
InChIKeyNJHFWAMAIUWOHO-UHFFFAOYSA-N
XLogP2.16
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 3-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 3-(furan-3-yl)-4-isocyanobenzoate
CID 135042957
methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate
CID 58082082
methyl 5-fluoro-6-isocyanopyridine-3-carboxylate
CID 171417527
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
CID 171428639
methyl 3-isocyanobenzoate
CID 2759890
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-isocyanobenzoate?
The IUPAC name of methyl 3-fluoro-4-isocyanobenzoate (CID 55265438) is methyl 3-fluoro-4-isocyanobenzoate.
What is the SMILES notation for methyl 3-fluoro-4-isocyanobenzoate?
The canonical SMILES for methyl 3-fluoro-4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)OC)cc1F.
What is the InChIKey of methyl 3-fluoro-4-isocyanobenzoate?
The InChIKey is NJHFWAMAIUWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5H,2H3.
What are the key properties of methyl 3-fluoro-4-isocyanobenzoate?
methyl 3-fluoro-4-isocyanobenzoate has a molecular weight of 179.15 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-isocyanobenzoate is sourced from PubChem (CID 55265438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).