ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate

C12H11Cl2NO4 — CID 13150814

IUPACethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO4/c1-2-18-12(17)10-9(19-10)11(16)15-8-6(13)4-3-5-7(8)14/h3-5,9-10H,2H2,1H3,(H,15,16)
InChIKeyFWTKLPPHERRIFZ-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate

ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate (PubChem CID 13150814) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate
PubChem CID13150814
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Nameethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO4/c1-2-18-12(17)10-9(19-10)11(16)15-8-6(13)4-3-5-7(8)14/h3-5,9-10H,2H2,1H3,(H,15,16)
InChIKeyFWTKLPPHERRIFZ-UHFFFAOYSA-N
XLogP2.26
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.26
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 ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate (CID 13150814) is ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate?
The InChIKey is FWTKLPPHERRIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-2-18-12(17)10-9(19-10)11(16)15-8-6(13)4-3-5-7(8)14/h3-5,9-10H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate?
ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate has a molecular weight of 304.13 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-dichlorophenyl)carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 13150814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).