1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

C11H13N3O2 — CID 79043608

IUPAC1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1ncccc1N1CCC(=O)NCC1=O
InChIInChI=1S/C11H13N3O2/c1-8-9(3-2-5-12-8)14-6-4-10(15)13-7-11(14)16/h2-3,5H,4,6-7H2,1H3,(H,13,15)
InChIKeyLYNKFWLBWHITGL-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.24
Rot. Bonds1

About 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (PubChem CID 79043608) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
PubChem CID79043608
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1ncccc1N1CCC(=O)NCC1=O
InChIInChI=1S/C11H13N3O2/c1-8-9(3-2-5-12-8)14-6-4-10(15)13-7-11(14)16/h2-3,5H,4,6-7H2,1H3,(H,13,15)
InChIKeyLYNKFWLBWHITGL-UHFFFAOYSA-N
XLogP0.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (CID 79043608) is 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is Cc1ncccc1N1CCC(=O)NCC1=O.
What is the InChIKey of 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The InChIKey is LYNKFWLBWHITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-9(3-2-5-12-8)14-6-4-10(15)13-7-11(14)16/h2-3,5H,4,6-7H2,1H3,(H,13,15).
What are the key properties of 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79043608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).