2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone

C12H11Cl2N3O — CID 154708517

IUPAC2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
SMILES[N-]=[N+]=C(C(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O/c13-9-4-3-8(7-10(9)14)11(16-15)12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2
InChIKeyGFIFVUBQIDEOPJ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.63
Rot. Bonds2

About 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone

2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 154708517) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
PubChem CID154708517
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
SMILES[N-]=[N+]=C(C(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O/c13-9-4-3-8(7-10(9)14)11(16-15)12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2
InChIKeyGFIFVUBQIDEOPJ-UHFFFAOYSA-N
XLogP2.63
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone (CID 154708517) is 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone is [N-]=[N+]=C(C(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is GFIFVUBQIDEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c13-9-4-3-8(7-10(9)14)11(16-15)12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 284.15 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 154708517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).