4-(1-oxoisoquinolin-2-yl)benzaldehyde

C16H11NO2 — CID 123457542

IUPAC4-(1-oxoisoquinolin-2-yl)benzaldehyde
SMILESO=Cc1ccc(-n2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C16H11NO2/c18-11-12-5-7-14(8-6-12)17-10-9-13-3-1-2-4-15(13)16(17)19/h1-11H
InChIKeyVGPHFBJZDAMAJF-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.80
Rot. Bonds2

About 4-(1-oxoisoquinolin-2-yl)benzaldehyde

4-(1-oxoisoquinolin-2-yl)benzaldehyde (PubChem CID 123457542) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(1-oxoisoquinolin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1-oxoisoquinolin-2-yl)benzaldehyde
PubChem CID123457542
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-(1-oxoisoquinolin-2-yl)benzaldehyde
SMILESO=Cc1ccc(-n2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C16H11NO2/c18-11-12-5-7-14(8-6-12)17-10-9-13-3-1-2-4-15(13)16(17)19/h1-11H
InChIKeyVGPHFBJZDAMAJF-UHFFFAOYSA-N
XLogP2.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(4-methylphenyl)isoquinolin-1-one
CID 91168676
2-pyrimidin-2-ylisoquinolin-1-one
CID 132933193
2-(2-fluorophenyl)isoquinolin-1-one
CID 156767653
2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one
CID 70962489
3-indol-1-ylbenzaldehyde
CID 175205647
4-chloro-2-oxo-1-phenylpyridine-3-carbaldehyde
CID 101460288
4-(4-methylindol-1-yl)benzaldehyde
CID 139851762
4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde
CID 164530434
1-(4-chlorophenyl)indole-6-carbaldehyde
CID 122476059
4-[(3R)-3-naphthalen-1-yl-5-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 7182128
4-[(3S)-3-naphthalen-1-yl-5-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 7182127
2-(1-methylcyclopropyl)isoquinolin-1-one
CID 154466970

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxoisoquinolin-2-yl)benzaldehyde?
The IUPAC name of 4-(1-oxoisoquinolin-2-yl)benzaldehyde (CID 123457542) is 4-(1-oxoisoquinolin-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1-oxoisoquinolin-2-yl)benzaldehyde?
The canonical SMILES for 4-(1-oxoisoquinolin-2-yl)benzaldehyde is O=Cc1ccc(-n2ccc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(1-oxoisoquinolin-2-yl)benzaldehyde?
The InChIKey is VGPHFBJZDAMAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c18-11-12-5-7-14(8-6-12)17-10-9-13-3-1-2-4-15(13)16(17)19/h1-11H.
What are the key properties of 4-(1-oxoisoquinolin-2-yl)benzaldehyde?
4-(1-oxoisoquinolin-2-yl)benzaldehyde has a molecular weight of 249.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxoisoquinolin-2-yl)benzaldehyde is sourced from PubChem (CID 123457542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).