6-nitroisoquinoline-8-carbaldehyde

C10H6N2O3 — CID 118586845

IUPAC6-nitroisoquinoline-8-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc2ccncc12
InChIInChI=1S/C10H6N2O3/c13-6-8-4-9(12(14)15)3-7-1-2-11-5-10(7)8/h1-6H
InChIKeyZFIQXHSJMOALKU-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.96
Rot. Bonds2

About 6-nitroisoquinoline-8-carbaldehyde

6-nitroisoquinoline-8-carbaldehyde (PubChem CID 118586845) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 6-nitroisoquinoline-8-carbaldehyde.

Molecular Properties

Compound Name6-nitroisoquinoline-8-carbaldehyde
PubChem CID118586845
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name6-nitroisoquinoline-8-carbaldehyde
SMILESO=Cc1cc([N+](=O)[O-])cc2ccncc12
InChIInChI=1S/C10H6N2O3/c13-6-8-4-9(12(14)15)3-7-1-2-11-5-10(7)8/h1-6H
InChIKeyZFIQXHSJMOALKU-UHFFFAOYSA-N
XLogP1.96
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 6-nitroisoquinoline-8-carbaldehyde?
The IUPAC name of 6-nitroisoquinoline-8-carbaldehyde (CID 118586845) is 6-nitroisoquinoline-8-carbaldehyde.
What is the SMILES notation for 6-nitroisoquinoline-8-carbaldehyde?
The canonical SMILES for 6-nitroisoquinoline-8-carbaldehyde is O=Cc1cc([N+](=O)[O-])cc2ccncc12.
What is the InChIKey of 6-nitroisoquinoline-8-carbaldehyde?
The InChIKey is ZFIQXHSJMOALKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c13-6-8-4-9(12(14)15)3-7-1-2-11-5-10(7)8/h1-6H.
What are the key properties of 6-nitroisoquinoline-8-carbaldehyde?
6-nitroisoquinoline-8-carbaldehyde has a molecular weight of 202.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitroisoquinoline-8-carbaldehyde is sourced from PubChem (CID 118586845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).