8-nitroisoquinolin-2-ium

C9H7N2O2+ — CID 21436749

IUPAC8-nitroisoquinolin-2-ium
SMILESO=[N+]([O-])c1cccc2cc[nH+]cc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H/p+1
InChIKeySUXMGKFFQJTYEX-UHFFFAOYSA-O
MW175.17 g/mol
LogP1.56
Rot. Bonds1

About 8-nitroisoquinolin-2-ium

8-nitroisoquinolin-2-ium (PubChem CID 21436749) has the molecular formula C9H7N2O2+ and a molecular weight of 175.17 g/mol. Its IUPAC name is 8-nitroisoquinolin-2-ium.

Molecular Properties

Compound Name8-nitroisoquinolin-2-ium
PubChem CID21436749
Molecular FormulaC9H7N2O2+
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name8-nitroisoquinolin-2-ium
SMILESO=[N+]([O-])c1cccc2cc[nH+]cc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H/p+1
InChIKeySUXMGKFFQJTYEX-UHFFFAOYSA-O
XLogP1.56
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nitronaphthalene;hydrate
CID 174470741
formonitrile;1-nitronaphthalene
CID 174387830
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
1,5,9-trinitrotriphenylene
CID 86227277
4-nitrophenanthrene
CID 139058403
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
8-nitronaphthalene-2-carbonitrile
CID 12060830
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
5-nitro-2H-isoquinolin-3-one
CID 22337603

Frequently Asked Questions

What is the IUPAC name of 8-nitroisoquinolin-2-ium?
The IUPAC name of 8-nitroisoquinolin-2-ium (CID 21436749) is 8-nitroisoquinolin-2-ium.
What is the SMILES notation for 8-nitroisoquinolin-2-ium?
The canonical SMILES for 8-nitroisoquinolin-2-ium is O=[N+]([O-])c1cccc2cc[nH+]cc12.
What is the InChIKey of 8-nitroisoquinolin-2-ium?
The InChIKey is SUXMGKFFQJTYEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H/p+1.
What are the key properties of 8-nitroisoquinolin-2-ium?
8-nitroisoquinolin-2-ium has a molecular weight of 175.17 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitroisoquinolin-2-ium is sourced from PubChem (CID 21436749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).