3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde

C20H20N2O2 — CID 25264959

IUPAC3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde
SMILESCCCCCn1nc(-c2cccc(C=O)c2)c(=O)c2ccccc21
InChIInChI=1S/C20H20N2O2/c1-2-3-6-12-22-18-11-5-4-10-17(18)20(24)19(21-22)16-9-7-8-15(13-16)14-23/h4-5,7-11,13-14H,2-3,6,12H2,1H3
InChIKeyFJJCWLLFKVFJQD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde

3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde (PubChem CID 25264959) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde
PubChem CID25264959
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde
SMILESCCCCCn1nc(-c2cccc(C=O)c2)c(=O)c2ccccc21
InChIInChI=1S/C20H20N2O2/c1-2-3-6-12-22-18-11-5-4-10-17(18)20(24)19(21-22)16-9-7-8-15(13-16)14-23/h4-5,7-11,13-14H,2-3,6,12H2,1H3
InChIKeyFJJCWLLFKVFJQD-UHFFFAOYSA-N
XLogP4.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde?
The IUPAC name of 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde (CID 25264959) is 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde.
What is the SMILES notation for 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde?
The canonical SMILES for 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde is CCCCCn1nc(-c2cccc(C=O)c2)c(=O)c2ccccc21.
What is the InChIKey of 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde?
The InChIKey is FJJCWLLFKVFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-3-6-12-22-18-11-5-4-10-17(18)20(24)19(21-22)16-9-7-8-15(13-16)14-23/h4-5,7-11,13-14H,2-3,6,12H2,1H3.
What are the key properties of 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde?
3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde has a molecular weight of 320.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1-pentylcinnolin-3-yl)benzaldehyde is sourced from PubChem (CID 25264959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).