methyl 2-(4-fluorophenyl)-2-isocyanoacetate

C10H8FNO2 — CID 2759449

IUPACmethyl 2-(4-fluorophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO2/c1-12-9(10(13)14-2)7-3-5-8(11)6-4-7/h3-6,9H,2H3
InChIKeyMHBBFMUEGZAVGC-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-2-isocyanoacetate

methyl 2-(4-fluorophenyl)-2-isocyanoacetate (PubChem CID 2759449) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-isocyanoacetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-isocyanoacetate
PubChem CID2759449
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 2-(4-fluorophenyl)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO2/c1-12-9(10(13)14-2)7-3-5-8(11)6-4-7/h3-6,9H,2H3
InChIKeyMHBBFMUEGZAVGC-UHFFFAOYSA-N
XLogP1.96
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-isocyanoacetate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-isocyanoacetate (CID 2759449) is methyl 2-(4-fluorophenyl)-2-isocyanoacetate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-isocyanoacetate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-isocyanoacetate?
The InChIKey is MHBBFMUEGZAVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-12-9(10(13)14-2)7-3-5-8(11)6-4-7/h3-6,9H,2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-2-isocyanoacetate?
methyl 2-(4-fluorophenyl)-2-isocyanoacetate has a molecular weight of 193.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-isocyanoacetate is sourced from PubChem (CID 2759449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).