methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate

C16H17Cl2NO3 — CID 85266494

IUPACmethyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate
SMILESCOC(=O)C1(C2CCCCC2=O)NC1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-22-15(21)16(9-5-2-3-8-12(9)20)14(19-16)13-10(17)6-4-7-11(13)18/h4,6-7,9,14,19H,2-3,5,8H2,1H3
InChIKeyBVOGHXDDPPFPFY-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.31
Rot. Bonds3

About methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate

methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate (PubChem CID 85266494) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate
PubChem CID85266494
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate
SMILESCOC(=O)C1(C2CCCCC2=O)NC1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-22-15(21)16(9-5-2-3-8-12(9)20)14(19-16)13-10(17)6-4-7-11(13)18/h4,6-7,9,14,19H,2-3,5,8H2,1H3
InChIKeyBVOGHXDDPPFPFY-UHFFFAOYSA-N
XLogP3.31
TPSA65.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate (CID 85266494) is methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate is COC(=O)C1(C2CCCCC2=O)NC1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate?
The InChIKey is BVOGHXDDPPFPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-22-15(21)16(9-5-2-3-8-12(9)20)14(19-16)13-10(17)6-4-7-11(13)18/h4,6-7,9,14,19H,2-3,5,8H2,1H3.
What are the key properties of methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate?
methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate is sourced from PubChem (CID 85266494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).