methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate

C15H10FNO3 — CID 169353563

IUPACmethyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
SMILESCOC(=O)c1cc(-c2cccc(N=C=O)c2)ccc1F
InChIInChI=1S/C15H10FNO3/c1-20-15(19)13-8-11(5-6-14(13)16)10-3-2-4-12(7-10)17-9-18/h2-8H,1H3
InChIKeyQKEWLJAWMWXSLU-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate

methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate (PubChem CID 169353563) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
PubChem CID169353563
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Namemethyl 2-fluoro-5-(3-isocyanatophenyl)benzoate
SMILESCOC(=O)c1cc(-c2cccc(N=C=O)c2)ccc1F
InChIInChI=1S/C15H10FNO3/c1-20-15(19)13-8-11(5-6-14(13)16)10-3-2-4-12(7-10)17-9-18/h2-8H,1H3
InChIKeyQKEWLJAWMWXSLU-UHFFFAOYSA-N
XLogP3.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-(4-isocyanatophenyl)benzoate
CID 169355226
2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene
CID 169355024
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 3-isocyanatobenzoate
CID 2733366
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168604281
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
2-fluoro-5-isocyanato-N-methylbenzamide
CID 169352917
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
methyl 2-fluoro-5-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218107

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate (CID 169353563) is methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate is COC(=O)c1cc(-c2cccc(N=C=O)c2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate?
The InChIKey is QKEWLJAWMWXSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c1-20-15(19)13-8-11(5-6-14(13)16)10-3-2-4-12(7-10)17-9-18/h2-8H,1H3.
What are the key properties of methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate?
methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate has a molecular weight of 271.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(3-isocyanatophenyl)benzoate is sourced from PubChem (CID 169353563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).