methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate

C12H15NO2 — CID 117009891

IUPACmethyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccc(C)cc1C
InChIInChI=1S/C12H15NO2/c1-8-4-5-10(9(2)6-8)13-7-11(13)12(14)15-3/h4-6,11H,7H2,1-3H3
InChIKeyZBNBUDLOHXHMEN-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.67
Rot. Bonds2

About methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate

methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate (PubChem CID 117009891) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
PubChem CID117009891
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccc(C)cc1C
InChIInChI=1S/C12H15NO2/c1-8-4-5-10(9(2)6-8)13-7-11(13)12(14)15-3/h4-6,11H,7H2,1-3H3
InChIKeyZBNBUDLOHXHMEN-UHFFFAOYSA-N
XLogP1.67
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 1,6-dimethyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 115031360
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
CID 117009920
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
CID 115534548
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
methyl 1-(2,5-dimethylphenyl)-4-oxopiperidine-3-carboxylate
CID 82090496
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate (CID 117009891) is methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate is COC(=O)C1CN1c1ccc(C)cc1C.
What is the InChIKey of methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate?
The InChIKey is ZBNBUDLOHXHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-4-5-10(9(2)6-8)13-7-11(13)12(14)15-3/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate?
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).