benzyl 3-methyl-2H-azirine-2-carboxylate

C11H11NO2 — CID 121219236

IUPACbenzyl 3-methyl-2H-azirine-2-carboxylate
SMILESCC1=NC1C(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c1-8-10(12-8)11(13)14-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyLFEMOBGCJUXKEY-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.57
Rot. Bonds3

About benzyl 3-methyl-2H-azirine-2-carboxylate

benzyl 3-methyl-2H-azirine-2-carboxylate (PubChem CID 121219236) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is benzyl 3-methyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-2H-azirine-2-carboxylate
PubChem CID121219236
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namebenzyl 3-methyl-2H-azirine-2-carboxylate
SMILESCC1=NC1C(=O)OCc1ccccc1
InChIInChI=1S/C11H11NO2/c1-8-10(12-8)11(13)14-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyLFEMOBGCJUXKEY-UHFFFAOYSA-N
XLogP1.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 138567000
benzyl 2,5-dioxocyclopentane-1-carboxylate
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dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
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benzyl acetate
CID 8785
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2H-azirine-2-carboxylate?
The IUPAC name of benzyl 3-methyl-2H-azirine-2-carboxylate (CID 121219236) is benzyl 3-methyl-2H-azirine-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-2H-azirine-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-2H-azirine-2-carboxylate is CC1=NC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-2H-azirine-2-carboxylate?
The InChIKey is LFEMOBGCJUXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-10(12-8)11(13)14-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of benzyl 3-methyl-2H-azirine-2-carboxylate?
benzyl 3-methyl-2H-azirine-2-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 121219236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).