3-methyl-4-quinolin-3-ylbenzaldehyde

C17H13NO — CID 81447397

IUPAC3-methyl-4-quinolin-3-ylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1cnc2ccccc2c1
InChIInChI=1S/C17H13NO/c1-12-8-13(11-19)6-7-16(12)15-9-14-4-2-3-5-17(14)18-10-15/h2-11H,1H3
InChIKeyBSBRWCXXDKSWCY-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.02
Rot. Bonds2

About 3-methyl-4-quinolin-3-ylbenzaldehyde

3-methyl-4-quinolin-3-ylbenzaldehyde (PubChem CID 81447397) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methyl-4-quinolin-3-ylbenzaldehyde.

Molecular Properties

Compound Name3-methyl-4-quinolin-3-ylbenzaldehyde
PubChem CID81447397
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name3-methyl-4-quinolin-3-ylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1cnc2ccccc2c1
InChIInChI=1S/C17H13NO/c1-12-8-13(11-19)6-7-16(12)15-9-14-4-2-3-5-17(14)18-10-15/h2-11H,1H3
InChIKeyBSBRWCXXDKSWCY-UHFFFAOYSA-N
XLogP4.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-quinolin-3-ylbenzaldehyde?
The IUPAC name of 3-methyl-4-quinolin-3-ylbenzaldehyde (CID 81447397) is 3-methyl-4-quinolin-3-ylbenzaldehyde.
What is the SMILES notation for 3-methyl-4-quinolin-3-ylbenzaldehyde?
The canonical SMILES for 3-methyl-4-quinolin-3-ylbenzaldehyde is Cc1cc(C=O)ccc1-c1cnc2ccccc2c1.
What is the InChIKey of 3-methyl-4-quinolin-3-ylbenzaldehyde?
The InChIKey is BSBRWCXXDKSWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c1-12-8-13(11-19)6-7-16(12)15-9-14-4-2-3-5-17(14)18-10-15/h2-11H,1H3.
What are the key properties of 3-methyl-4-quinolin-3-ylbenzaldehyde?
3-methyl-4-quinolin-3-ylbenzaldehyde has a molecular weight of 247.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-quinolin-3-ylbenzaldehyde is sourced from PubChem (CID 81447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).