1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone

C17H11ClN2O4 — CID 133490831

IUPAC1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(Cl)c1
InChIInChI=1S/C17H11ClN2O4/c1-10(21)11-2-4-17(14(18)8-11)24-16-5-3-15(20(22)23)13-9-19-7-6-12(13)16/h2-9H,1H3
InChIKeyLVOMGDDORCJKOT-UHFFFAOYSA-N
MW342.74 g/mol
LogP4.79
Rot. Bonds4

About 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone

1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone (PubChem CID 133490831) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
PubChem CID133490831
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(Cl)c1
InChIInChI=1S/C17H11ClN2O4/c1-10(21)11-2-4-17(14(18)8-11)24-16-5-3-15(20(22)23)13-9-19-7-6-12(13)16/h2-9H,1H3
InChIKeyLVOMGDDORCJKOT-UHFFFAOYSA-N
XLogP4.79
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1-[3-chloro-4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991975
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
1-(3-chloro-4-pyridin-3-yloxyphenyl)ethanone
CID 55130531
5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
CID 4783261
1-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 86796225
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone (CID 133490831) is 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone is CC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone?
The InChIKey is LVOMGDDORCJKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c1-10(21)11-2-4-17(14(18)8-11)24-16-5-3-15(20(22)23)13-9-19-7-6-12(13)16/h2-9H,1H3.
What are the key properties of 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone?
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone has a molecular weight of 342.74 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone is sourced from PubChem (CID 133490831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).