5-nitroisoquinolin-3-amine

C9H7N3O2 — CID 174817453

IUPAC5-nitroisoquinolin-3-amine
SMILESNc1cc2c([N+](=O)[O-])cccc2cn1
InChIInChI=1S/C9H7N3O2/c10-9-4-7-6(5-11-9)2-1-3-8(7)12(13)14/h1-5H,(H2,10,11)
InChIKeyHFLFWJPTBNMYQH-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.73
Rot. Bonds1

About 5-nitroisoquinolin-3-amine

5-nitroisoquinolin-3-amine (PubChem CID 174817453) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-nitroisoquinolin-3-amine.

Molecular Properties

Compound Name5-nitroisoquinolin-3-amine
PubChem CID174817453
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name5-nitroisoquinolin-3-amine
SMILESNc1cc2c([N+](=O)[O-])cccc2cn1
InChIInChI=1S/C9H7N3O2/c10-9-4-7-6(5-11-9)2-1-3-8(7)12(13)14/h1-5H,(H2,10,11)
InChIKeyHFLFWJPTBNMYQH-UHFFFAOYSA-N
XLogP1.73
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-nitroisoquinolin-3-yl)acetamide
CID 16749041
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
1-nitronaphthalene;hydrate
CID 174470741
5-nitro-2H-isoquinolin-3-one
CID 22337603
5-[(2-fluoro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 104831737
10-nitrobenzo[c][1,8]naphthyridine
CID 141035280
formonitrile;1-nitronaphthalene
CID 174387830
(8-nitronaphthalen-2-yl)boronic acid
CID 163207362
5-bromo-3-nitroisoquinoline
CID 18183529
8-nitronaphthalene-2-carbonitrile
CID 12060830
5-(2-methyl-3-nitrophenoxy)pyrazin-2-amine
CID 80663589
3-ethyl-8-nitroquinoline
CID 119082070

Frequently Asked Questions

What is the IUPAC name of 5-nitroisoquinolin-3-amine?
The IUPAC name of 5-nitroisoquinolin-3-amine (CID 174817453) is 5-nitroisoquinolin-3-amine.
What is the SMILES notation for 5-nitroisoquinolin-3-amine?
The canonical SMILES for 5-nitroisoquinolin-3-amine is Nc1cc2c([N+](=O)[O-])cccc2cn1.
What is the InChIKey of 5-nitroisoquinolin-3-amine?
The InChIKey is HFLFWJPTBNMYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c10-9-4-7-6(5-11-9)2-1-3-8(7)12(13)14/h1-5H,(H2,10,11).
What are the key properties of 5-nitroisoquinolin-3-amine?
5-nitroisoquinolin-3-amine has a molecular weight of 189.17 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroisoquinolin-3-amine is sourced from PubChem (CID 174817453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).