5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile

C13H14N4O3 — CID 115501208

IUPAC5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H14N4O3/c1-13(2)12(18)15-5-6-16(13)10-3-4-11(17(19)20)9(7-10)8-14/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyBECTXERDCGGUAA-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.18
Rot. Bonds2

About 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile

5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile (PubChem CID 115501208) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile
PubChem CID115501208
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H14N4O3/c1-13(2)12(18)15-5-6-16(13)10-3-4-11(17(19)20)9(7-10)8-14/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyBECTXERDCGGUAA-UHFFFAOYSA-N
XLogP1.18
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile (CID 115501208) is 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile is CC1(C)C(=O)NCCN1c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile?
The InChIKey is BECTXERDCGGUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(2)12(18)15-5-6-16(13)10-3-4-11(17(19)20)9(7-10)8-14/h3-4,7H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile?
5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile has a molecular weight of 274.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115501208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).