methyl 2-iodo-3-methylazirine-2-carboxylate

C5H6INO2 — CID 15535681

IUPACmethyl 2-iodo-3-methylazirine-2-carboxylate
SMILESCOC(=O)C1(I)N=C1C
InChIInChI=1S/C5H6INO2/c1-3-5(6,7-3)4(8)9-2/h1-2H3
InChIKeyFTCQVADZBLOCDO-UHFFFAOYSA-N
MW239.01 g/mol
LogP0.77
Rot. Bonds1

About methyl 2-iodo-3-methylazirine-2-carboxylate

methyl 2-iodo-3-methylazirine-2-carboxylate (PubChem CID 15535681) has the molecular formula C5H6INO2 and a molecular weight of 239.01 g/mol. Its IUPAC name is methyl 2-iodo-3-methylazirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-3-methylazirine-2-carboxylate
PubChem CID15535681
Molecular FormulaC5H6INO2
Molecular Weight239.01 g/mol
Exact Mass238.94
IUPAC Namemethyl 2-iodo-3-methylazirine-2-carboxylate
SMILESCOC(=O)C1(I)N=C1C
InChIInChI=1S/C5H6INO2/c1-3-5(6,7-3)4(8)9-2/h1-2H3
InChIKeyFTCQVADZBLOCDO-UHFFFAOYSA-N
XLogP0.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.01
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-methylazirine-2-carboxylate?
The IUPAC name of methyl 2-iodo-3-methylazirine-2-carboxylate (CID 15535681) is methyl 2-iodo-3-methylazirine-2-carboxylate.
What is the SMILES notation for methyl 2-iodo-3-methylazirine-2-carboxylate?
The canonical SMILES for methyl 2-iodo-3-methylazirine-2-carboxylate is COC(=O)C1(I)N=C1C.
What is the InChIKey of methyl 2-iodo-3-methylazirine-2-carboxylate?
The InChIKey is FTCQVADZBLOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6INO2/c1-3-5(6,7-3)4(8)9-2/h1-2H3.
What are the key properties of methyl 2-iodo-3-methylazirine-2-carboxylate?
methyl 2-iodo-3-methylazirine-2-carboxylate has a molecular weight of 239.01 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-methylazirine-2-carboxylate is sourced from PubChem (CID 15535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).