methyl 3-heptyl-2H-azirine-2-carboxylate

C11H19NO2 — CID 15249129

IUPACmethyl 3-heptyl-2H-azirine-2-carboxylate
SMILESCCCCCCCC1=NC1C(=O)OC
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-10(12-9)11(13)14-2/h10H,3-8H2,1-2H3
InChIKeyOACZVQISVIZSLC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.34
Rot. Bonds7

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

methyl 3-heptyl-2H-azirine-2-carboxylate (PubChem CID 15249129) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 3-heptyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-2H-azirine-2-carboxylate
PubChem CID15249129
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 3-heptyl-2H-azirine-2-carboxylate
SMILESCCCCCCCC1=NC1C(=O)OC
InChIInChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-10(12-9)11(13)14-2/h10H,3-8H2,1-2H3
InChIKeyOACZVQISVIZSLC-UHFFFAOYSA-N
XLogP2.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.34
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-heptyl-2H-azirine-2-carboxylate?
The IUPAC name of methyl 3-heptyl-2H-azirine-2-carboxylate (CID 15249129) is methyl 3-heptyl-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-2H-azirine-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-2H-azirine-2-carboxylate is CCCCCCCC1=NC1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-2H-azirine-2-carboxylate?
The InChIKey is OACZVQISVIZSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-10(12-9)11(13)14-2/h10H,3-8H2,1-2H3.
What are the key properties of methyl 3-heptyl-2H-azirine-2-carboxylate?
methyl 3-heptyl-2H-azirine-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 15249129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).