3-(chloromethyl)-5-methylpyridine-4-carbaldehyde

C8H8ClNO — CID 130952488

IUPAC3-(chloromethyl)-5-methylpyridine-4-carbaldehyde
SMILESCc1cncc(CCl)c1C=O
InChIInChI=1S/C8H8ClNO/c1-6-3-10-4-7(2-9)8(6)5-11/h3-5H,2H2,1H3
InChIKeyOPKNOZNZOFLARH-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.94
Rot. Bonds2

About 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde

3-(chloromethyl)-5-methylpyridine-4-carbaldehyde (PubChem CID 130952488) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-(chloromethyl)-5-methylpyridine-4-carbaldehyde
PubChem CID130952488
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name3-(chloromethyl)-5-methylpyridine-4-carbaldehyde
SMILESCc1cncc(CCl)c1C=O
InChIInChI=1S/C8H8ClNO/c1-6-3-10-4-7(2-9)8(6)5-11/h3-5H,2H2,1H3
InChIKeyOPKNOZNZOFLARH-UHFFFAOYSA-N
XLogP1.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde?
The IUPAC name of 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde (CID 130952488) is 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde.
What is the SMILES notation for 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde?
The canonical SMILES for 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde is Cc1cncc(CCl)c1C=O.
What is the InChIKey of 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde?
The InChIKey is OPKNOZNZOFLARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-6-3-10-4-7(2-9)8(6)5-11/h3-5H,2H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde?
3-(chloromethyl)-5-methylpyridine-4-carbaldehyde has a molecular weight of 169.61 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 130952488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).