3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile

C12H12N4O2 — CID 66073552

IUPAC3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1NCC(=O)N(Cc2cccnc2C#N)C1=O
InChIInChI=1S/C12H12N4O2/c1-8-12(18)16(11(17)6-15-8)7-9-3-2-4-14-10(9)5-13/h2-4,8,15H,6-7H2,1H3
InChIKeyLOHVWVHDZSINAI-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.20
Rot. Bonds2

About 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile

3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 66073552) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID66073552
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC1NCC(=O)N(Cc2cccnc2C#N)C1=O
InChIInChI=1S/C12H12N4O2/c1-8-12(18)16(11(17)6-15-8)7-9-3-2-4-14-10(9)5-13/h2-4,8,15H,6-7H2,1H3
InChIKeyLOHVWVHDZSINAI-UHFFFAOYSA-N
XLogP-0.20
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile (CID 66073552) is 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile is CC1NCC(=O)N(Cc2cccnc2C#N)C1=O.
What is the InChIKey of 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is LOHVWVHDZSINAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-12(18)16(11(17)6-15-8)7-9-3-2-4-14-10(9)5-13/h2-4,8,15H,6-7H2,1H3.
What are the key properties of 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile?
3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,6-dioxopiperazin-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66073552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).