2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile

C12H9N3O3 — CID 118182749

IUPAC2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H9N3O3/c13-6-8-3-1-2-4-9(8)7-15-11(17)5-10(16)14-12(15)18/h1-4H,5,7H2,(H,14,16,18)
InChIKeyRBJQTTIQCZXPSM-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.53
Rot. Bonds2

About 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile

2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile (PubChem CID 118182749) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
PubChem CID118182749
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H9N3O3/c13-6-8-3-1-2-4-9(8)7-15-11(17)5-10(16)14-12(15)18/h1-4H,5,7H2,(H,14,16,18)
InChIKeyRBJQTTIQCZXPSM-UHFFFAOYSA-N
XLogP0.53
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 3984831
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
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2-[(3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 82156967

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile (CID 118182749) is 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile?
The InChIKey is RBJQTTIQCZXPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c13-6-8-3-1-2-4-9(8)7-15-11(17)5-10(16)14-12(15)18/h1-4H,5,7H2,(H,14,16,18).
What are the key properties of 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile?
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile has a molecular weight of 243.22 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 118182749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).