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

C11H11NO2 — CID 121222827

IUPACmethyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
SMILESCOC(=O)C1N=C1c1ccc(C)cc1
InChIInChI=1S/C11H11NO2/c1-7-3-5-8(6-4-7)9-10(12-9)11(13)14-2/h3-6,10H,1-2H3
InChIKeyVJESSGFLPPKOGZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.34
Rot. Bonds2

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

methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate (PubChem CID 121222827) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
PubChem CID121222827
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate
SMILESCOC(=O)C1N=C1c1ccc(C)cc1
InChIInChI=1S/C11H11NO2/c1-7-3-5-8(6-4-7)9-10(12-9)11(13)14-2/h3-6,10H,1-2H3
InChIKeyVJESSGFLPPKOGZ-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
methyl (1S,2S,3R)-2-(4-methylphenyl)-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 10637132
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate
CID 102465402
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
methyl 4-chloro-2-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 18325883
carbonic acid;1,4-xylene
CID 89415214
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
N-methylmethanamine;1,4-xylene
CID 66760370

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate (CID 121222827) is methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate is COC(=O)C1N=C1c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate?
The InChIKey is VJESSGFLPPKOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-3-5-8(6-4-7)9-10(12-9)11(13)14-2/h3-6,10H,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate?
methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-2H-azirine-2-carboxylate is sourced from PubChem (CID 121222827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).