4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide

C16H11ClN2O2 — CID 52936785

IUPAC4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
InChIKeyPBTMIZWLECDGNY-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.43
Rot. Bonds2

About 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide

4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide (PubChem CID 52936785) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
PubChem CID52936785
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide
SMILESO=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20)
InChIKeyPBTMIZWLECDGNY-UHFFFAOYSA-N
XLogP3.43
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide?
The IUPAC name of 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide (CID 52936785) is 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide is O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide?
The InChIKey is PBTMIZWLECDGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-11-6-4-10(5-7-11)15(20)19-14-3-1-2-13-12(14)8-9-18-16(13)21/h1-9H,(H,18,21)(H,19,20).
What are the key properties of 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide?
4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide has a molecular weight of 298.73 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-oxo-2H-isoquinolin-5-yl)benzamide is sourced from PubChem (CID 52936785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).