2-cyclopropyl-6-piperazin-1-ylbenzonitrile

C14H17N3 — CID 176886645

IUPAC2-cyclopropyl-6-piperazin-1-ylbenzonitrile
SMILESN#Cc1c(C2CC2)cccc1N1CCNCC1
InChIInChI=1S/C14H17N3/c15-10-13-12(11-4-5-11)2-1-3-14(13)17-8-6-16-7-9-17/h1-3,11,16H,4-9H2
InChIKeyIYKGIIJOBJAXAL-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.85
Rot. Bonds2

About 2-cyclopropyl-6-piperazin-1-ylbenzonitrile

2-cyclopropyl-6-piperazin-1-ylbenzonitrile (PubChem CID 176886645) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-cyclopropyl-6-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-piperazin-1-ylbenzonitrile
PubChem CID176886645
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-cyclopropyl-6-piperazin-1-ylbenzonitrile
SMILESN#Cc1c(C2CC2)cccc1N1CCNCC1
InChIInChI=1S/C14H17N3/c15-10-13-12(11-4-5-11)2-1-3-14(13)17-8-6-16-7-9-17/h1-3,11,16H,4-9H2
InChIKeyIYKGIIJOBJAXAL-UHFFFAOYSA-N
XLogP1.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopropyl-3-piperazin-1-ylbenzonitrile
CID 171630505
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-piperazin-1-yl-6-piperidin-4-ylphenol
CID 165349860
2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile
CID 171779994
2-piperazin-1-yl-6-propan-2-yloxybenzonitrile
CID 69143799
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-chloro-6-cyclopropylbenzonitrile
CID 130067667
2-ethynyl-3-piperidin-4-ylbenzonitrile
CID 89444983
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
2,3-difluoro-6-piperidin-4-ylbenzonitrile
CID 177334116
2-bromo-4-[4-(3-fluoro-2-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 71482513
1-(2-cyclopropylphenyl)pyrrolidine
CID 155600422

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-cyclopropyl-6-piperazin-1-ylbenzonitrile (CID 176886645) is 2-cyclopropyl-6-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-cyclopropyl-6-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-cyclopropyl-6-piperazin-1-ylbenzonitrile is N#Cc1c(C2CC2)cccc1N1CCNCC1.
What is the InChIKey of 2-cyclopropyl-6-piperazin-1-ylbenzonitrile?
The InChIKey is IYKGIIJOBJAXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c15-10-13-12(11-4-5-11)2-1-3-14(13)17-8-6-16-7-9-17/h1-3,11,16H,4-9H2.
What are the key properties of 2-cyclopropyl-6-piperazin-1-ylbenzonitrile?
2-cyclopropyl-6-piperazin-1-ylbenzonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 176886645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).