4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile

C17H21ClN2 — CID 63510167

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c18-15-12-14(13-19)4-5-16(15)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2
InChIKeyTUTPERFENNBSCW-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.76
Rot. Bonds1

About 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile

4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile (PubChem CID 63510167) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
PubChem CID63510167
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c18-15-12-14(13-19)4-5-16(15)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2
InChIKeyTUTPERFENNBSCW-UHFFFAOYSA-N
XLogP4.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile (CID 63510167) is 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile is N#Cc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile?
The InChIKey is TUTPERFENNBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c18-15-12-14(13-19)4-5-16(15)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2.
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile?
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile has a molecular weight of 288.82 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile is sourced from PubChem (CID 63510167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).