2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile

C14H15N3O3 — CID 62896297

IUPAC2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C14H15N3O3/c15-8-11-4-1-2-5-12(11)20-10-14(19)17-7-3-6-16-13(18)9-17/h1-2,4-5H,3,6-7,9-10H2,(H,16,18)
InChIKeyPHRYVVKFIRBYTM-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.29
Rot. Bonds3

About 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile

2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile (PubChem CID 62896297) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
PubChem CID62896297
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCCNC(=O)C1
InChIInChI=1S/C14H15N3O3/c15-8-11-4-1-2-5-12(11)20-10-14(19)17-7-3-6-16-13(18)9-17/h1-2,4-5H,3,6-7,9-10H2,(H,16,18)
InChIKeyPHRYVVKFIRBYTM-UHFFFAOYSA-N
XLogP0.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile (CID 62896297) is 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCCNC(=O)C1.
What is the InChIKey of 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The InChIKey is PHRYVVKFIRBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-8-11-4-1-2-5-12(11)20-10-14(19)17-7-3-6-16-13(18)9-17/h1-2,4-5H,3,6-7,9-10H2,(H,16,18).
What are the key properties of 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 62896297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).