2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile

C14H16ClN3 — CID 112740359

IUPAC2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC2(CCNC2)C1
InChIInChI=1S/C14H16ClN3/c15-12-2-1-3-13(11(12)8-16)18-7-5-14(10-18)4-6-17-9-14/h1-3,17H,4-7,9-10H2
InChIKeyIVFRFDJKMAVJFR-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.40
Rot. Bonds1

About 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile

2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile (PubChem CID 112740359) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
PubChem CID112740359
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC2(CCNC2)C1
InChIInChI=1S/C14H16ClN3/c15-12-2-1-3-13(11(12)8-16)18-7-5-14(10-18)4-6-17-9-14/h1-3,17H,4-7,9-10H2
InChIKeyIVFRFDJKMAVJFR-UHFFFAOYSA-N
XLogP2.40
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile (CID 112740359) is 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile is N#Cc1c(Cl)cccc1N1CCC2(CCNC2)C1.
What is the InChIKey of 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile?
The InChIKey is IVFRFDJKMAVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c15-12-2-1-3-13(11(12)8-16)18-7-5-14(10-18)4-6-17-9-14/h1-3,17H,4-7,9-10H2.
What are the key properties of 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile?
2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile has a molecular weight of 261.76 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile is sourced from PubChem (CID 112740359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).