methyl 2-fluoro-3-phenylazirine-2-carboxylate

C10H8FNO2 — CID 146170098

IUPACmethyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccccc1
InChIInChI=1S/C10H8FNO2/c1-14-9(13)10(11)8(12-10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOYESBVGJTPUSOV-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.33
Rot. Bonds2

About methyl 2-fluoro-3-phenylazirine-2-carboxylate

methyl 2-fluoro-3-phenylazirine-2-carboxylate (PubChem CID 146170098) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is methyl 2-fluoro-3-phenylazirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-phenylazirine-2-carboxylate
PubChem CID146170098
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Namemethyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccccc1
InChIInChI=1S/C10H8FNO2/c1-14-9(13)10(11)8(12-10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyOYESBVGJTPUSOV-UHFFFAOYSA-N
XLogP1.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
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Methyl 2-isocyano-3-phenylpropanoate
CID 2734779
4-benzyl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 322725
3-phenyl-2H-azirine-2-carboxylic acid
CID 168273643
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Ethyl N-(oxomethylidene)phenylalaninate
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methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
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4-Benzyl-2-methyl-1,3-oxazol-5(4h)-one
CID 230424
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-phenylazirine-2-carboxylate?
The IUPAC name of methyl 2-fluoro-3-phenylazirine-2-carboxylate (CID 146170098) is methyl 2-fluoro-3-phenylazirine-2-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-phenylazirine-2-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-phenylazirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccccc1.
What is the InChIKey of methyl 2-fluoro-3-phenylazirine-2-carboxylate?
The InChIKey is OYESBVGJTPUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c1-14-9(13)10(11)8(12-10)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 2-fluoro-3-phenylazirine-2-carboxylate?
methyl 2-fluoro-3-phenylazirine-2-carboxylate has a molecular weight of 193.18 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-phenylazirine-2-carboxylate is sourced from PubChem (CID 146170098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).