bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone

C19H18Cl2N6O3 — CID 175286202

IUPACbis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2nnc(CCl)o2)c(C)c1C(=O)c1c(C)[nH]c(-c2nnc(CCl)o2)c1C
InChIInChI=1S/C19H18Cl2N6O3/c1-7-13(9(3)22-15(7)18-26-24-11(5-20)29-18)17(28)14-8(2)16(23-10(14)4)19-27-25-12(6-21)30-19/h22-23H,5-6H2,1-4H3
InChIKeyJFPDDSCNJCINKJ-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.39
Rot. Bonds6

About bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone

bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone (PubChem CID 175286202) has the molecular formula C19H18Cl2N6O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Namebis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone
PubChem CID175286202
Molecular FormulaC19H18Cl2N6O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC Namebis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone
SMILESCc1[nH]c(-c2nnc(CCl)o2)c(C)c1C(=O)c1c(C)[nH]c(-c2nnc(CCl)o2)c1C
InChIInChI=1S/C19H18Cl2N6O3/c1-7-13(9(3)22-15(7)18-26-24-11(5-20)29-18)17(28)14-8(2)16(23-10(14)4)19-27-25-12(6-21)30-19/h22-23H,5-6H2,1-4H3
InChIKeyJFPDDSCNJCINKJ-UHFFFAOYSA-N
XLogP4.39
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone?
The IUPAC name of bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone (CID 175286202) is bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone?
The canonical SMILES for bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone is Cc1[nH]c(-c2nnc(CCl)o2)c(C)c1C(=O)c1c(C)[nH]c(-c2nnc(CCl)o2)c1C.
What is the InChIKey of bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone?
The InChIKey is JFPDDSCNJCINKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3/c1-7-13(9(3)22-15(7)18-26-24-11(5-20)29-18)17(28)14-8(2)16(23-10(14)4)19-27-25-12(6-21)30-19/h22-23H,5-6H2,1-4H3.
What are the key properties of bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone?
bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone has a molecular weight of 449.30 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 175286202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).