8-chloro-5-nitroisoquinoline

C9H5ClN2O2 — CID 53420876

IUPAC8-chloro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Cl)c2cnccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H
InChIKeyIFAMHAYSMRYQCQ-UHFFFAOYSA-N
MW208.60 g/mol
LogP2.80
Rot. Bonds1

About 8-chloro-5-nitroisoquinoline

8-chloro-5-nitroisoquinoline (PubChem CID 53420876) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 8-chloro-5-nitroisoquinoline.

Molecular Properties

Compound Name8-chloro-5-nitroisoquinoline
PubChem CID53420876
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name8-chloro-5-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Cl)c2cnccc12
InChIInChI=1S/C9H5ClN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H
InChIKeyIFAMHAYSMRYQCQ-UHFFFAOYSA-N
XLogP2.80
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
5-chloro-7-nitroisoquinolin-8-amine
CID 51000266
5-nitroisoquinoline-8-sulfonamide
CID 103142769
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
6-chloro-5-nitroisoquinoline
CID 19027803
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
8-imidazol-1-yl-5-nitroisoquinoline
CID 103143009
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
8-(azetidin-3-yloxy)-5-nitroisoquinoline
CID 103142857

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-nitroisoquinoline?
The IUPAC name of 8-chloro-5-nitroisoquinoline (CID 53420876) is 8-chloro-5-nitroisoquinoline.
What is the SMILES notation for 8-chloro-5-nitroisoquinoline?
The canonical SMILES for 8-chloro-5-nitroisoquinoline is O=[N+]([O-])c1ccc(Cl)c2cnccc12.
What is the InChIKey of 8-chloro-5-nitroisoquinoline?
The InChIKey is IFAMHAYSMRYQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H.
What are the key properties of 8-chloro-5-nitroisoquinoline?
8-chloro-5-nitroisoquinoline has a molecular weight of 208.60 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-nitroisoquinoline is sourced from PubChem (CID 53420876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).