methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate

C10H9Cl2NO2 — CID 142676281

IUPACmethyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-15-10(14)9-8(13-9)6-3-2-5(11)4-7(6)12/h2-4,8-9,13H,1H3
InChIKeyIRXIFGOMTXGAPG-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate

methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate (PubChem CID 142676281) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate
PubChem CID142676281
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Namemethyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)C1NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2NO2/c1-15-10(14)9-8(13-9)6-3-2-5(11)4-7(6)12/h2-4,8-9,13H,1H3
InChIKeyIRXIFGOMTXGAPG-UHFFFAOYSA-N
XLogP2.18
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate (CID 142676281) is methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate is COC(=O)C1NC1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate?
The InChIKey is IRXIFGOMTXGAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-15-10(14)9-8(13-9)6-3-2-5(11)4-7(6)12/h2-4,8-9,13H,1H3.
What are the key properties of methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate?
methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate has a molecular weight of 246.09 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichlorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 142676281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).