4-nitroisoquinoline

C9H6N2O2 — CID 11105846

IUPAC4-nitroisoquinoline
SMILESO=[N+]([O-])c1cncc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H
InChIKeyZSKGNSYZTHMDSD-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.14
Rot. Bonds1

About 4-nitroisoquinoline

4-nitroisoquinoline (PubChem CID 11105846) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-nitroisoquinoline.

Molecular Properties

Compound Name4-nitroisoquinoline
PubChem CID11105846
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name4-nitroisoquinoline
SMILESO=[N+]([O-])c1cncc2ccccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H
InChIKeyZSKGNSYZTHMDSD-UHFFFAOYSA-N
XLogP2.14
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.14
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

4-Nitroquinoline 1-Oxide
CID 5955
Isoquinoline
CID 8405
8-Nitroquinoline
CID 11830
5-Nitroisoquinoline
CID 69085
4-(4-Nitrobenzyl)pyridine
CID 14129
5-Nitroquinoline
CID 11829
Quinoline 1-oxide
CID 15366
3-Methyl-4-nitroquinoline N-oxide
CID 26446
isoquinolin-N-oxide
CID 290378
4-Aminoisoquinoline
CID 90237
6-Nitroquinoline
CID 11945
7-Methyl-8-nitroquinoline
CID 81981

Frequently Asked Questions

What is the IUPAC name of 4-nitroisoquinoline?
The IUPAC name of 4-nitroisoquinoline (CID 11105846) is 4-nitroisoquinoline.
What is the SMILES notation for 4-nitroisoquinoline?
The canonical SMILES for 4-nitroisoquinoline is O=[N+]([O-])c1cncc2ccccc12.
What is the InChIKey of 4-nitroisoquinoline?
The InChIKey is ZSKGNSYZTHMDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H.
What are the key properties of 4-nitroisoquinoline?
4-nitroisoquinoline has a molecular weight of 174.16 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroisoquinoline is sourced from PubChem (CID 11105846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).