5-nitro-2H-isoquinolin-3-one

C9H6N2O3 — CID 22337603

IUPAC5-nitro-2H-isoquinolin-3-one
SMILESO=c1cc2c([N+](=O)[O-])cccc2c[nH]1
InChIInChI=1S/C9H6N2O3/c12-9-4-7-6(5-10-9)2-1-3-8(7)11(13)14/h1-5H,(H,10,12)
InChIKeyUYBCPYMDLOIXDQ-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.44
Rot. Bonds1

About 5-nitro-2H-isoquinolin-3-one

5-nitro-2H-isoquinolin-3-one (PubChem CID 22337603) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-nitro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-nitro-2H-isoquinolin-3-one
PubChem CID22337603
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name5-nitro-2H-isoquinolin-3-one
SMILESO=c1cc2c([N+](=O)[O-])cccc2c[nH]1
InChIInChI=1S/C9H6N2O3/c12-9-4-7-6(5-10-9)2-1-3-8(7)11(13)14/h1-5H,(H,10,12)
InChIKeyUYBCPYMDLOIXDQ-UHFFFAOYSA-N
XLogP1.44
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.44
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-chloro-2H-isoquinolin-3-one
CID 67521260
1-nitronaphthalene;hydrate
CID 174470741
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
4-nitro-5-phenyl-1H-pyridin-2-one
CID 131260711
(8-nitronaphthalen-2-yl) sulfite
CID 174883830
4-fluoro-5-nitro-1H-pyridin-2-one
CID 118833070
formonitrile;1-nitronaphthalene
CID 174387830
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
5-nitroisoquinolin-3-amine
CID 174817453
8-nitronaphthalene-2-carbonitrile
CID 12060830
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2H-isoquinolin-3-one?
The IUPAC name of 5-nitro-2H-isoquinolin-3-one (CID 22337603) is 5-nitro-2H-isoquinolin-3-one.
What is the SMILES notation for 5-nitro-2H-isoquinolin-3-one?
The canonical SMILES for 5-nitro-2H-isoquinolin-3-one is O=c1cc2c([N+](=O)[O-])cccc2c[nH]1.
What is the InChIKey of 5-nitro-2H-isoquinolin-3-one?
The InChIKey is UYBCPYMDLOIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-9-4-7-6(5-10-9)2-1-3-8(7)11(13)14/h1-5H,(H,10,12).
What are the key properties of 5-nitro-2H-isoquinolin-3-one?
5-nitro-2H-isoquinolin-3-one has a molecular weight of 190.16 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2H-isoquinolin-3-one is sourced from PubChem (CID 22337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).