5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde

C13H10ClNO — CID 96599345

IUPAC5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H10ClNO/c14-13-3-1-2-10(6-13)4-11-5-12(9-16)8-15-7-11/h1-3,5-9H,4H2
InChIKeySVMKHTUHRPKUOZ-UHFFFAOYSA-N
MW231.68 g/mol
LogP3.14
Rot. Bonds3

About 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde

5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde (PubChem CID 96599345) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde
PubChem CID96599345
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H10ClNO/c14-13-3-1-2-10(6-13)4-11-5-12(9-16)8-15-7-11/h1-3,5-9H,4H2
InChIKeySVMKHTUHRPKUOZ-UHFFFAOYSA-N
XLogP3.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.14
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 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde (CID 96599345) is 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde is O=Cc1cncc(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde?
The InChIKey is SVMKHTUHRPKUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-13-3-1-2-10(6-13)4-11-5-12(9-16)8-15-7-11/h1-3,5-9H,4H2.
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde?
5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde has a molecular weight of 231.68 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 96599345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).