8-chloro-5-nitro-2H-isoquinolin-1-one

C9H5ClN2O3 — CID 82572145

IUPAC8-chloro-5-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H5ClN2O3/c10-6-1-2-7(12(14)15)5-3-4-11-9(13)8(5)6/h1-4H,(H,11,13)
InChIKeyWWZFZJHDQLFABM-UHFFFAOYSA-N
MW224.60 g/mol
LogP2.09
Rot. Bonds1

About 8-chloro-5-nitro-2H-isoquinolin-1-one

8-chloro-5-nitro-2H-isoquinolin-1-one (PubChem CID 82572145) has the molecular formula C9H5ClN2O3 and a molecular weight of 224.60 g/mol. Its IUPAC name is 8-chloro-5-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-5-nitro-2H-isoquinolin-1-one
PubChem CID82572145
Molecular FormulaC9H5ClN2O3
Molecular Weight224.60 g/mol
Exact Mass224.00
IUPAC Name8-chloro-5-nitro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H5ClN2O3/c10-6-1-2-7(12(14)15)5-3-4-11-9(13)8(5)6/h1-4H,(H,11,13)
InChIKeyWWZFZJHDQLFABM-UHFFFAOYSA-N
XLogP2.09
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

5-fluoro-8-nitro-2H-isoquinolin-1-one
CID 82572142
5-bromo-8-nitro-2H-isoquinolin-1-one
CID 82572170
5-chloro-8-nitro-1H-quinolin-4-one
CID 19592294
5-chloro-8-methyl-2H-isoquinolin-1-one
CID 114517495
8-chloro-5-nitronaphthalene-1-carboxylic acid
CID 131851989
7-methyl-4-nitro-1H-indole
CID 21218311
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
7-nitro-1H-indol-4-amine
CID 83816689
4-chloro-7-nitroisoindole-1,3-dione
CID 86197598
1,6-dichloro-4-nitro-10H-acridin-9-one
CID 154120208
5-chloro-3-nitro-1H-quinolin-4-one
CID 131861739

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-nitro-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-5-nitro-2H-isoquinolin-1-one (CID 82572145) is 8-chloro-5-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-5-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-5-nitro-2H-isoquinolin-1-one is O=c1[nH]ccc2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 8-chloro-5-nitro-2H-isoquinolin-1-one?
The InChIKey is WWZFZJHDQLFABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3/c10-6-1-2-7(12(14)15)5-3-4-11-9(13)8(5)6/h1-4H,(H,11,13).
What are the key properties of 8-chloro-5-nitro-2H-isoquinolin-1-one?
8-chloro-5-nitro-2H-isoquinolin-1-one has a molecular weight of 224.60 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 82572145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).