4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile

C15H15N3O2 — CID 141076371

IUPAC4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CC=NC=CC2=O)cc1
InChIInChI=1S/C15H15N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-8H,1,9-11H2
InChIKeyAORLWZYXVYXWQH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.75
Rot. Bonds5

About 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile

4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile (PubChem CID 141076371) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
PubChem CID141076371
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CC=NC=CC2=O)cc1
InChIInChI=1S/C15H15N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-8H,1,9-11H2
InChIKeyAORLWZYXVYXWQH-UHFFFAOYSA-N
XLogP1.75
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
CID 22122214
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
CID 100919085
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
CID 55237428
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
CID 151567347
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile
CID 61238279
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile (CID 141076371) is 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2CC=NC=CC2=O)cc1.
What is the InChIKey of 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile?
The InChIKey is AORLWZYXVYXWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-8H,1,9-11H2.
What are the key properties of 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile?
4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 141076371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).