methyl 3-octyl-2H-azirine-2-carboxylate

C12H21NO2 — CID 15249130

IUPACmethyl 3-octyl-2H-azirine-2-carboxylate
SMILESCCCCCCCCC1=NC1C(=O)OC
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-10-11(13-10)12(14)15-2/h11H,3-9H2,1-2H3
InChIKeyRZBQQVVNNPBSIY-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.73
Rot. Bonds8

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

methyl 3-octyl-2H-azirine-2-carboxylate (PubChem CID 15249130) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-octyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-octyl-2H-azirine-2-carboxylate
PubChem CID15249130
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-octyl-2H-azirine-2-carboxylate
SMILESCCCCCCCCC1=NC1C(=O)OC
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-10-11(13-10)12(14)15-2/h11H,3-9H2,1-2H3
InChIKeyRZBQQVVNNPBSIY-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-octyl-2H-azirine-2-carboxylate?
The IUPAC name of methyl 3-octyl-2H-azirine-2-carboxylate (CID 15249130) is methyl 3-octyl-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl 3-octyl-2H-azirine-2-carboxylate?
The canonical SMILES for methyl 3-octyl-2H-azirine-2-carboxylate is CCCCCCCCC1=NC1C(=O)OC.
What is the InChIKey of methyl 3-octyl-2H-azirine-2-carboxylate?
The InChIKey is RZBQQVVNNPBSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-5-6-7-8-9-10-11(13-10)12(14)15-2/h11H,3-9H2,1-2H3.
What are the key properties of methyl 3-octyl-2H-azirine-2-carboxylate?
methyl 3-octyl-2H-azirine-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 15249130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).