2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate

C14H13ClN2O5 — CID 66649146

IUPAC2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate
SMILESCC(=O)OCC(C)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O
InChIInChI=1S/C14H13ClN2O5/c1-8(7-22-9(2)18)16-6-5-10-11(14(16)19)3-4-12(15)13(10)17(20)21/h3-6,8H,7H2,1-2H3
InChIKeyHKUHAOBETUXXDQ-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.69
Rot. Bonds4

About 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate

2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate (PubChem CID 66649146) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate.

Molecular Properties

Compound Name2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate
PubChem CID66649146
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Name2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate
SMILESCC(=O)OCC(C)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O
InChIInChI=1S/C14H13ClN2O5/c1-8(7-22-9(2)18)16-6-5-10-11(14(16)19)3-4-12(15)13(10)17(20)21/h3-6,8H,7H2,1-2H3
InChIKeyHKUHAOBETUXXDQ-UHFFFAOYSA-N
XLogP2.69
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate?
The IUPAC name of 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate (CID 66649146) is 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate.
What is the SMILES notation for 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate?
The canonical SMILES for 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate is CC(=O)OCC(C)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.
What is the InChIKey of 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate?
The InChIKey is HKUHAOBETUXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-8(7-22-9(2)18)16-6-5-10-11(14(16)19)3-4-12(15)13(10)17(20)21/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate?
2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate has a molecular weight of 324.72 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate is sourced from PubChem (CID 66649146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).