1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile

C12H11N3O2 — CID 76844517

IUPAC1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C12H11N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2,(H,14,16,17)
InChIKeyXYDIFYXFZAIDOG-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.88
Rot. Bonds2

About 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile

1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile (PubChem CID 76844517) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
PubChem CID76844517
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
SMILESN#CC1CN(Cc2ccccc2)C(=O)NC1=O
InChIInChI=1S/C12H11N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2,(H,14,16,17)
InChIKeyXYDIFYXFZAIDOG-UHFFFAOYSA-N
XLogP0.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-chloro-1,3-diazinane-2,4-dione
CID 78209180
1,5-dibenzyl-1,3-diazinane-2,4-dione
CID 78176419
(5R)-1-benzyl-2,4-dioxo-1,3-diazinane-5-carboximidamide
CID 7035831
N-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-cyanobenzamide
CID 95334504
(4S)-1-benzyl-4-phenylimidazolidin-2-one
CID 142669129
5-methyl-1-[(3-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76875693
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 76875677
(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
CID 86309083
2-(5-cyano-2,4-dioxo-1,3-diazinan-1-yl)ethyl 4-methylbenzenesulfonate
CID 78316756
1-benzylazetidine-3-carbonitrile
CID 19814762
3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010446
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The IUPAC name of 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile (CID 76844517) is 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile is N#CC1CN(Cc2ccccc2)C(=O)NC1=O.
What is the InChIKey of 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile?
The InChIKey is XYDIFYXFZAIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,10H,7-8H2,(H,14,16,17).
What are the key properties of 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile?
1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile has a molecular weight of 229.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 76844517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).