3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile

C14H15N3O2 — CID 114481420

IUPAC3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C14H15N3O2/c1-10-5-11(6-15)3-4-12(10)7-17-9-13(18)16(2)8-14(17)19/h3-5H,7-9H2,1-2H3
InChIKeyWFZWUTHKPLPYFU-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.67
Rot. Bonds2

About 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile

3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile (PubChem CID 114481420) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
PubChem CID114481420
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)N(C)CC1=O
InChIInChI=1S/C14H15N3O2/c1-10-5-11(6-15)3-4-12(10)7-17-9-13(18)16(2)8-14(17)19/h3-5H,7-9H2,1-2H3
InChIKeyWFZWUTHKPLPYFU-UHFFFAOYSA-N
XLogP0.67
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 113471380
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile (CID 114481420) is 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CC(=O)N(C)CC1=O.
What is the InChIKey of 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile?
The InChIKey is WFZWUTHKPLPYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-5-11(6-15)3-4-12(10)7-17-9-13(18)16(2)8-14(17)19/h3-5H,7-9H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile?
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).