2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde

C17H11ClFNO2 — CID 59473807

IUPAC2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde
SMILESCc1cc(F)c2c(=O)n(-c3cccc(Cl)c3C=O)ccc2c1
InChIInChI=1S/C17H11ClFNO2/c1-10-7-11-5-6-20(17(22)16(11)14(19)8-10)15-4-2-3-13(18)12(15)9-21/h2-9H,1H3
InChIKeyWBQKBYVBCBKDNL-UHFFFAOYSA-N
MW315.73 g/mol
LogP3.90
Rot. Bonds2

About 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde

2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde (PubChem CID 59473807) has the molecular formula C17H11ClFNO2 and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde
PubChem CID59473807
Molecular FormulaC17H11ClFNO2
Molecular Weight315.73 g/mol
Exact Mass315.05
IUPAC Name2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde
SMILESCc1cc(F)c2c(=O)n(-c3cccc(Cl)c3C=O)ccc2c1
InChIInChI=1S/C17H11ClFNO2/c1-10-7-11-5-6-20(17(22)16(11)14(19)8-10)15-4-2-3-13(18)12(15)9-21/h2-9H,1H3
InChIKeyWBQKBYVBCBKDNL-UHFFFAOYSA-N
XLogP3.90
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde (CID 59473807) is 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde is Cc1cc(F)c2c(=O)n(-c3cccc(Cl)c3C=O)ccc2c1.
What is the InChIKey of 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde?
The InChIKey is WBQKBYVBCBKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO2/c1-10-7-11-5-6-20(17(22)16(11)14(19)8-10)15-4-2-3-13(18)12(15)9-21/h2-9H,1H3.
What are the key properties of 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde?
2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde has a molecular weight of 315.73 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(8-fluoro-6-methyl-1-oxoisoquinolin-2-yl)benzaldehyde is sourced from PubChem (CID 59473807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).