methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate

C11H10FNO2 — CID 146170099

IUPACmethyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C)cc1
InChIInChI=1S/C11H10FNO2/c1-7-3-5-8(6-4-7)9-11(12,13-9)10(14)15-2/h3-6H,1-2H3
InChIKeyVMBKZLUDYMXXPZ-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate

methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate (PubChem CID 146170099) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate
PubChem CID146170099
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Namemethyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C)cc1
InChIInChI=1S/C11H10FNO2/c1-7-3-5-8(6-4-7)9-11(12,13-9)10(14)15-2/h3-6H,1-2H3
InChIKeyVMBKZLUDYMXXPZ-UHFFFAOYSA-N
XLogP1.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.64
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

Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
CID 122203371
4-Benzyl-4-trifluor-methyl-5(4h)-oxazolone
CID 129710283
methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
CID 134969410
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
Methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
CID 146169173
2-Methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169314
Methyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146170098

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate?
The IUPAC name of methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate (CID 146170099) is methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc(C)cc1.
What is the InChIKey of methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate?
The InChIKey is VMBKZLUDYMXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-3-5-8(6-4-7)9-11(12,13-9)10(14)15-2/h3-6H,1-2H3.
What are the key properties of methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate?
methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate has a molecular weight of 207.20 g/mol, XLogP of 1.64, 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-(4-methylphenyl)azirine-2-carboxylate is sourced from PubChem (CID 146170099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).