2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile

C12H10ClN3O2 — CID 82346974

IUPAC2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile
SMILESN#CCN1C(=O)CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C12H10ClN3O2/c13-9-2-1-3-10(6-9)15-7-11(17)16(5-4-14)12(18)8-15/h1-3,6H,5,7-8H2
InChIKeySSNYRVYSOYTTHR-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.04
Rot. Bonds2

About 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile

2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile (PubChem CID 82346974) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile
PubChem CID82346974
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile
SMILESN#CCN1C(=O)CN(c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C12H10ClN3O2/c13-9-2-1-3-10(6-9)15-7-11(17)16(5-4-14)12(18)8-15/h1-3,6H,5,7-8H2
InChIKeySSNYRVYSOYTTHR-UHFFFAOYSA-N
XLogP1.04
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile (CID 82346974) is 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile is N#CCN1C(=O)CN(c2cccc(Cl)c2)CC1=O.
What is the InChIKey of 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile?
The InChIKey is SSNYRVYSOYTTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-9-2-1-3-10(6-9)15-7-11(17)16(5-4-14)12(18)8-15/h1-3,6H,5,7-8H2.
What are the key properties of 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile?
2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile has a molecular weight of 263.68 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-2,6-dioxopiperazin-1-yl]acetonitrile is sourced from PubChem (CID 82346974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).