2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C16H14ClN3O3 — CID 8981758

IUPAC2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c2n(c(=O)n(CCOc3ccc(Cl)cc3)c1=O)CCC2
InChIInChI=1S/C16H14ClN3O3/c17-11-3-5-12(6-4-11)23-9-8-20-15(21)13(10-18)14-2-1-7-19(14)16(20)22/h3-6H,1-2,7-9H2
InChIKeyJIYXYJLGIPSSNA-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.56
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 8981758) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID8981758
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c2n(c(=O)n(CCOc3ccc(Cl)cc3)c1=O)CCC2
InChIInChI=1S/C16H14ClN3O3/c17-11-3-5-12(6-4-11)23-9-8-20-15(21)13(10-18)14-2-1-7-19(14)16(20)22/h3-6H,1-2,7-9H2
InChIKeyJIYXYJLGIPSSNA-UHFFFAOYSA-N
XLogP1.56
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 8981758) is 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is N#Cc1c2n(c(=O)n(CCOc3ccc(Cl)cc3)c1=O)CCC2.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is JIYXYJLGIPSSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-11-3-5-12(6-4-11)23-9-8-20-15(21)13(10-18)14-2-1-7-19(14)16(20)22/h3-6H,1-2,7-9H2.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 331.76 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 8981758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).