4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile

C16H21N3 — CID 15940810

IUPAC4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2
InChIKeyGMQPELBCDCDDHW-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.53
Rot. Bonds1

About 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile

4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile (PubChem CID 15940810) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
PubChem CID15940810
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CCNCC3)CC2)cc1
InChIInChI=1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2
InChIKeyGMQPELBCDCDDHW-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile?
The IUPAC name of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile (CID 15940810) is 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile.
What is the SMILES notation for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile?
The canonical SMILES for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile is N#Cc1ccc(N2CCC3(CCNCC3)CC2)cc1.
What is the InChIKey of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile?
The InChIKey is GMQPELBCDCDDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2.
What are the key properties of 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile?
4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile is sourced from PubChem (CID 15940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).