1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile

C11H18N4O — CID 79085029

IUPAC1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C1CCCCNC1=O
InChIInChI=1S/C11H18N4O/c12-7-9-8-13-5-6-15(9)10-3-1-2-4-14-11(10)16/h9-10,13H,1-6,8H2,(H,14,16)
InChIKeyWUBAPLSCUSFAJK-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.55
Rot. Bonds1

About 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile

1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile (PubChem CID 79085029) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile
PubChem CID79085029
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile
SMILESN#CC1CNCCN1C1CCCCNC1=O
InChIInChI=1S/C11H18N4O/c12-7-9-8-13-5-6-15(9)10-3-1-2-4-14-11(10)16/h9-10,13H,1-6,8H2,(H,14,16)
InChIKeyWUBAPLSCUSFAJK-UHFFFAOYSA-N
XLogP-0.55
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile?
The IUPAC name of 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile (CID 79085029) is 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile is N#CC1CNCCN1C1CCCCNC1=O.
What is the InChIKey of 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile?
The InChIKey is WUBAPLSCUSFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c12-7-9-8-13-5-6-15(9)10-3-1-2-4-14-11(10)16/h9-10,13H,1-6,8H2,(H,14,16).
What are the key properties of 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile?
1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-3-yl)piperazine-2-carbonitrile is sourced from PubChem (CID 79085029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).