2-(5-nitroisoquinolin-4-yl)acetaldehyde

C11H8N2O3 — CID 58780825

IUPAC2-(5-nitroisoquinolin-4-yl)acetaldehyde
SMILESO=CCc1cncc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C11H8N2O3/c14-5-4-9-7-12-6-8-2-1-3-10(11(8)9)13(15)16/h1-3,5-7H,4H2
InChIKeyVNZWKGFKDRFDOM-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.88
Rot. Bonds3

About 2-(5-nitroisoquinolin-4-yl)acetaldehyde

2-(5-nitroisoquinolin-4-yl)acetaldehyde (PubChem CID 58780825) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(5-nitroisoquinolin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-nitroisoquinolin-4-yl)acetaldehyde
PubChem CID58780825
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name2-(5-nitroisoquinolin-4-yl)acetaldehyde
SMILESO=CCc1cncc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C11H8N2O3/c14-5-4-9-7-12-6-8-2-1-3-10(11(8)9)13(15)16/h1-3,5-7H,4H2
InChIKeyVNZWKGFKDRFDOM-UHFFFAOYSA-N
XLogP1.88
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-nitroisoquinolin-4-yl)propane-1,2-diol
CID 58780824
(8-nitronaphthalen-1-yl)methyl formate
CID 89338889
4-nitrophenanthrene
CID 139058403
2-(3-nitro-1H-indol-7-yl)acetaldehyde
CID 83881757
10-nitrobenzo[c][1,8]naphthyridine
CID 141035280
2-(3-hydroxy-2-nitrophenyl)acetaldehyde
CID 169410100
1,5,9-trinitrotriphenylene
CID 86227277
2-(1-methyl-3-nitroindol-7-yl)acetaldehyde
CID 83887938
1-nitronaphthalene;hydrate
CID 174470741
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
ethane;8-nitronaphthalen-1-amine
CID 143448264
formonitrile;1-nitronaphthalene
CID 174387830

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroisoquinolin-4-yl)acetaldehyde?
The IUPAC name of 2-(5-nitroisoquinolin-4-yl)acetaldehyde (CID 58780825) is 2-(5-nitroisoquinolin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(5-nitroisoquinolin-4-yl)acetaldehyde?
The canonical SMILES for 2-(5-nitroisoquinolin-4-yl)acetaldehyde is O=CCc1cncc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 2-(5-nitroisoquinolin-4-yl)acetaldehyde?
The InChIKey is VNZWKGFKDRFDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-5-4-9-7-12-6-8-2-1-3-10(11(8)9)13(15)16/h1-3,5-7H,4H2.
What are the key properties of 2-(5-nitroisoquinolin-4-yl)acetaldehyde?
2-(5-nitroisoquinolin-4-yl)acetaldehyde has a molecular weight of 216.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroisoquinolin-4-yl)acetaldehyde is sourced from PubChem (CID 58780825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).