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352018-97-4 molecular structure
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2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

ChemBase ID: 83133
Molecular Formular: C11H14N4
Molecular Mass: 202.25566
Monoisotopic Mass: 202.12184647
SMILES and InChIs

SMILES:
N1(c2ncccc2C#N)CCCNCC1
Canonical SMILES:
N#Cc1cccnc1N1CCNCCC1
InChI:
InChI=1S/C11H14N4/c12-9-10-3-1-5-14-11(10)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2
InChIKey:
KQOHMUWBQXSUAK-UHFFFAOYSA-N

Cite this record

CBID:83133 http://www.chembase.cn/molecule-83133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
IUPAC Traditional name
2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
Synonyms
2-(1,4-diazepan-1-yl)nicotinonitrile
2-(1,4-Diazepan-1-yl)nicotinonitrile
2-(Homopiperazin-1-yl)nicotinonitrile
2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile
CAS Number
352018-97-4
MDL Number
MFCD03086210
PubChem SID
162070252
PubChem CID
2779669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3393025  LogD (pH = 7.4) -1.2691926 
Log P 0.83820236  Molar Refractivity 59.9856 cm3
Polarizability 22.406084 Å3 Polar Surface Area 51.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.164 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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