2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione

C10H17N3O2 — CID 112546600

IUPAC2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione
SMILESCC1CNC(=O)CC(=O)N1C1CCCN1
InChIInChI=1S/C10H17N3O2/c1-7-6-12-9(14)5-10(15)13(7)8-3-2-4-11-8/h7-8,11H,2-6H2,1H3,(H,12,14)
InChIKeyHGOONWTUKXUORJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.57
Rot. Bonds1

About 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione

2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione (PubChem CID 112546600) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione.

Molecular Properties

Compound Name2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione
PubChem CID112546600
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione
SMILESCC1CNC(=O)CC(=O)N1C1CCCN1
InChIInChI=1S/C10H17N3O2/c1-7-6-12-9(14)5-10(15)13(7)8-3-2-4-11-8/h7-8,11H,2-6H2,1H3,(H,12,14)
InChIKeyHGOONWTUKXUORJ-UHFFFAOYSA-N
XLogP-0.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione?
The IUPAC name of 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione (CID 112546600) is 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione.
What is the SMILES notation for 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione?
The canonical SMILES for 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione is CC1CNC(=O)CC(=O)N1C1CCCN1.
What is the InChIKey of 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione?
The InChIKey is HGOONWTUKXUORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7-6-12-9(14)5-10(15)13(7)8-3-2-4-11-8/h7-8,11H,2-6H2,1H3,(H,12,14).
What are the key properties of 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione?
2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione has a molecular weight of 211.26 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyrrolidin-2-yl-1,4-diazepane-5,7-dione is sourced from PubChem (CID 112546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).