4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile

C15H17N3O3 — CID 110200973

IUPAC4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(20)18-7-5-14(19)17-6-9-21-10-8-18/h1-4H,5-10H2,(H,17,19)
InChIKeyJRGCOQJCEKSXSA-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.54
Rot. Bonds1

About 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile

4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile (PubChem CID 110200973) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
PubChem CID110200973
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(20)18-7-5-14(19)17-6-9-21-10-8-18/h1-4H,5-10H2,(H,17,19)
InChIKeyJRGCOQJCEKSXSA-UHFFFAOYSA-N
XLogP0.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile?
The IUPAC name of 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile (CID 110200973) is 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile.
What is the SMILES notation for 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile?
The canonical SMILES for 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCOCCNC(=O)CC2)cc1.
What is the InChIKey of 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile?
The InChIKey is JRGCOQJCEKSXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(20)18-7-5-14(19)17-6-9-21-10-8-18/h1-4H,5-10H2,(H,17,19).
What are the key properties of 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile?
4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile has a molecular weight of 287.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile is sourced from PubChem (CID 110200973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).