methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate

C9H6FNO2 — CID 58082082

IUPACmethyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate
SMILES[2H]c1c([2H])c(C(=O)OC)c([2H])c([N+]#[C-])c1F
InChIInChI=1S/C9H6FNO2/c1-11-8-5-6(9(12)13-2)3-4-7(8)10/h3-5H,2H3/i3D,4D,5D
InChIKeyAFOSEPZDIJFYDA-QGZYMEECSA-N
MW182.17 g/mol
LogP2.16
Rot. Bonds1

About methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate

methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate (PubChem CID 58082082) has the molecular formula C9H6FNO2 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate
PubChem CID58082082
Molecular FormulaC9H6FNO2
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate
SMILES[2H]c1c([2H])c(C(=O)OC)c([2H])c([N+]#[C-])c1F
InChIInChI=1S/C9H6FNO2/c1-11-8-5-6(9(12)13-2)3-4-7(8)10/h3-5H,2H3/i3D,4D,5D
InChIKeyAFOSEPZDIJFYDA-QGZYMEECSA-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 ≤ 500182.17
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-deuterio-4-fluoro-5-isocyanobenzoate
CID 58082083
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 5-fluoro-6-isocyanopyridine-3-carboxylate
CID 171417527
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
methyl 3-bromo-2,6-dideuteriobenzoate
CID 101134135
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-isocyanobenzoate
CID 2759890
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate?
The IUPAC name of methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate (CID 58082082) is methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate.
What is the SMILES notation for methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate?
The canonical SMILES for methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate is [2H]c1c([2H])c(C(=O)OC)c([2H])c([N+]#[C-])c1F.
What is the InChIKey of methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate?
The InChIKey is AFOSEPZDIJFYDA-QGZYMEECSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-11-8-5-6(9(12)13-2)3-4-7(8)10/h3-5H,2H3/i3D,4D,5D.
What are the key properties of methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate?
methyl 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate has a molecular weight of 182.17 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 2,3,6-trideuterio-4-fluoro-5-isocyanobenzoate is sourced from PubChem (CID 58082082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).