4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile

C13H11BrN2O — CID 82152027

IUPAC4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
SMILESN#CCCCn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C13H11BrN2O/c14-11-3-4-12-10(9-11)5-8-16(13(12)17)7-2-1-6-15/h3-5,8-9H,1-2,7H2
InChIKeyJDTCLSFSYSLMJB-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.07
Rot. Bonds3

About 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile

4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile (PubChem CID 82152027) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
PubChem CID82152027
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
SMILESN#CCCCn1ccc2cc(Br)ccc2c1=O
InChIInChI=1S/C13H11BrN2O/c14-11-3-4-12-10(9-11)5-8-16(13(12)17)7-2-1-6-15/h3-5,8-9H,1-2,7H2
InChIKeyJDTCLSFSYSLMJB-UHFFFAOYSA-N
XLogP3.07
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-tert-butyl-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152030
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
CID 160650106
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
CID 138464372
3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
7-bromo-2-(2-hydroxyethyl)isoquinolin-1-one
CID 59238202
6-bromo-2-propan-2-ylisoquinolin-1-one
CID 23158301
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)acetonitrile
CID 82143749
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile?
The IUPAC name of 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile (CID 82152027) is 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile.
What is the SMILES notation for 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile?
The canonical SMILES for 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile is N#CCCCn1ccc2cc(Br)ccc2c1=O.
What is the InChIKey of 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile?
The InChIKey is JDTCLSFSYSLMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-11-3-4-12-10(9-11)5-8-16(13(12)17)7-2-1-6-15/h3-5,8-9H,1-2,7H2.
What are the key properties of 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile?
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile has a molecular weight of 291.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile is sourced from PubChem (CID 82152027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).