1,4-diazepan-5-one;pyrrolidine

C9H19N3O — CID 159258504

IUPAC1,4-diazepan-5-one;pyrrolidine
SMILESC1CCNC1.O=C1CCNCCN1
InChIInChI=1S/C5H10N2O.C4H9N/c8-5-1-2-6-3-4-7-5;1-2-4-5-3-1/h6H,1-4H2,(H,7,8);5H,1-4H2
InChIKeyKWFAXPDZLCAPRZ-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.53
Rot. Bonds

About 1,4-diazepan-5-one;pyrrolidine

1,4-diazepan-5-one;pyrrolidine (PubChem CID 159258504) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 1,4-diazepan-5-one;pyrrolidine.

Molecular Properties

Compound Name1,4-diazepan-5-one;pyrrolidine
PubChem CID159258504
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name1,4-diazepan-5-one;pyrrolidine
SMILESC1CCNC1.O=C1CCNCCN1
InChIInChI=1S/C5H10N2O.C4H9N/c8-5-1-2-6-3-4-7-5;1-2-4-5-3-1/h6H,1-4H2,(H,7,8);5H,1-4H2
InChIKeyKWFAXPDZLCAPRZ-UHFFFAOYSA-N
XLogP-0.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-5-one;pyrrolidine?
The IUPAC name of 1,4-diazepan-5-one;pyrrolidine (CID 159258504) is 1,4-diazepan-5-one;pyrrolidine.
What is the SMILES notation for 1,4-diazepan-5-one;pyrrolidine?
The canonical SMILES for 1,4-diazepan-5-one;pyrrolidine is C1CCNC1.O=C1CCNCCN1.
What is the InChIKey of 1,4-diazepan-5-one;pyrrolidine?
The InChIKey is KWFAXPDZLCAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O.C4H9N/c8-5-1-2-6-3-4-7-5;1-2-4-5-3-1/h6H,1-4H2,(H,7,8);5H,1-4H2.
What are the key properties of 1,4-diazepan-5-one;pyrrolidine?
1,4-diazepan-5-one;pyrrolidine has a molecular weight of 185.27 g/mol, XLogP of -0.53, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-5-one;pyrrolidine is sourced from PubChem (CID 159258504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).