7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide

C10H6ClFN2O2 — CID 173158270

IUPAC7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
SMILESNC(=O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H6ClFN2O2/c11-4-1-6-5(7(12)2-4)3-8(9(13)15)14-10(6)16/h1-3H,(H2,13,15)(H,14,16)
InChIKeyWGXRINUIPYXRAR-UHFFFAOYSA-N
MW240.62 g/mol
LogP1.42
Rot. Bonds1

About 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide

7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 173158270) has the molecular formula C10H6ClFN2O2 and a molecular weight of 240.62 g/mol. Its IUPAC name is 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID173158270
Molecular FormulaC10H6ClFN2O2
Molecular Weight240.62 g/mol
Exact Mass240.01
IUPAC Name7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide
SMILESNC(=O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H6ClFN2O2/c11-4-1-6-5(7(12)2-4)3-8(9(13)15)14-10(6)16/h1-3H,(H2,13,15)(H,14,16)
InChIKeyWGXRINUIPYXRAR-UHFFFAOYSA-N
XLogP1.42
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.62
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide (CID 173158270) is 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide is NC(=O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is WGXRINUIPYXRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O2/c11-4-1-6-5(7(12)2-4)3-8(9(13)15)14-10(6)16/h1-3H,(H2,13,15)(H,14,16).
What are the key properties of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide?
7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 240.62 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 173158270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).