2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one

C14H12ClNO — CID 178177409

IUPAC2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one
SMILESO=c1c2cc(Cl)ccc2ccn1C12CC(C1)C2
InChIInChI=1S/C14H12ClNO/c15-11-2-1-10-3-4-16(13(17)12(10)5-11)14-6-9(7-14)8-14/h1-5,9H,6-8H2
InChIKeyASUGTVBPHWGDKD-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.16
Rot. Bonds1

About 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one

2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one (PubChem CID 178177409) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one
PubChem CID178177409
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one
SMILESO=c1c2cc(Cl)ccc2ccn1C12CC(C1)C2
InChIInChI=1S/C14H12ClNO/c15-11-2-1-10-3-4-16(13(17)12(10)5-11)14-6-9(7-14)8-14/h1-5,9H,6-8H2
InChIKeyASUGTVBPHWGDKD-UHFFFAOYSA-N
XLogP3.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-Chloro-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957723
7-chloro-2H-isoquinolin-1-one
CID 10012505
6-Chloro-1,2-dihydroisoquinolin-1-one
CID 21779697
7-Chloro-3-methyl-1(2H)-isoquinolinone
CID 23084656
7-Chloro-6-fluoroisoquinolin-1(2H)-one
CID 59818248
6-Chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
CID 56679836
2-(4-Tert-butylbenzyl)-7-chloro-1(2H)-isoquinolinone
CID 24212706
7-Chloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 71619417
6-Chloro-3-methyl-1,2-dihydroisoquinolin-1-one
CID 84665156
N-tert-butyl-4-chloro-N-fluoro-2-methylbenzamide
CID 177853154
8-Chloro-2-methylisoquinolin-1(2H)-one
CID 14438183
7-Chloro-2-methyl-3-phenylisoquinolin-1(2H)-one
CID 67653590

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one?
The IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one (CID 178177409) is 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one.
What is the SMILES notation for 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one?
The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one is O=c1c2cc(Cl)ccc2ccn1C12CC(C1)C2.
What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one?
The InChIKey is ASUGTVBPHWGDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO/c15-11-2-1-10-3-4-16(13(17)12(10)5-11)14-6-9(7-14)8-14/h1-5,9H,6-8H2.
What are the key properties of 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one?
2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one has a molecular weight of 245.71 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[1.1.1]pentanyl)-7-chloroisoquinolin-1-one is sourced from PubChem (CID 178177409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).