6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde

C19H15ClN2O — CID 87636429

IUPAC6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde
SMILESO=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H15ClN2O/c20-17-11-15(13-23)12-21-19(17)22-18-9-5-4-8-16(18)10-14-6-2-1-3-7-14/h1-9,11-13H,10H2,(H,21,22)
InChIKeyMWJQGWMBSFOFHD-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.88
Rot. Bonds5

About 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde

6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde (PubChem CID 87636429) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde
PubChem CID87636429
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde
SMILESO=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H15ClN2O/c20-17-11-15(13-23)12-21-19(17)22-18-9-5-4-8-16(18)10-14-6-2-1-3-7-14/h1-9,11-13H,10H2,(H,21,22)
InChIKeyMWJQGWMBSFOFHD-UHFFFAOYSA-N
XLogP4.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde?
The IUPAC name of 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde (CID 87636429) is 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde.
What is the SMILES notation for 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde?
The canonical SMILES for 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde is O=Cc1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde?
The InChIKey is MWJQGWMBSFOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O/c20-17-11-15(13-23)12-21-19(17)22-18-9-5-4-8-16(18)10-14-6-2-1-3-7-14/h1-9,11-13H,10H2,(H,21,22).
What are the key properties of 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde?
6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde has a molecular weight of 322.80 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzylanilino)-5-chloropyridine-3-carbaldehyde is sourced from PubChem (CID 87636429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).