cinnoline-4-carbaldehyde

C9H6N2O — CID 18692981

IUPACcinnoline-4-carbaldehyde
SMILESO=Cc1cnnc2ccccc12
InChIInChI=1S/C9H6N2O/c12-6-7-5-10-11-9-4-2-1-3-8(7)9/h1-6H
InChIKeyCORTZCFBTFGJGU-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.44
Rot. Bonds1

About cinnoline-4-carbaldehyde

cinnoline-4-carbaldehyde (PubChem CID 18692981) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is cinnoline-4-carbaldehyde.

Molecular Properties

Compound Namecinnoline-4-carbaldehyde
PubChem CID18692981
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Namecinnoline-4-carbaldehyde
SMILESO=Cc1cnnc2ccccc12
InChIInChI=1S/C9H6N2O/c12-6-7-5-10-11-9-4-2-1-3-8(7)9/h1-6H
InChIKeyCORTZCFBTFGJGU-UHFFFAOYSA-N
XLogP1.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cinnoline-4-carbaldehyde?
The IUPAC name of cinnoline-4-carbaldehyde (CID 18692981) is cinnoline-4-carbaldehyde.
What is the SMILES notation for cinnoline-4-carbaldehyde?
The canonical SMILES for cinnoline-4-carbaldehyde is O=Cc1cnnc2ccccc12.
What is the InChIKey of cinnoline-4-carbaldehyde?
The InChIKey is CORTZCFBTFGJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-6-7-5-10-11-9-4-2-1-3-8(7)9/h1-6H.
What are the key properties of cinnoline-4-carbaldehyde?
cinnoline-4-carbaldehyde has a molecular weight of 158.16 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cinnoline-4-carbaldehyde is sourced from PubChem (CID 18692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).