1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde

C13H12ClNO — CID 175821803

IUPAC1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde
SMILESO=CC1=CCN(Cc2ccccc2)C=C1Cl
InChIInChI=1S/C13H12ClNO/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11/h1-6,9-10H,7-8H2
InChIKeyKXXNNYGVMYYSPL-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.71
Rot. Bonds3

About 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde

1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde (PubChem CID 175821803) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde
PubChem CID175821803
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde
SMILESO=CC1=CCN(Cc2ccccc2)C=C1Cl
InChIInChI=1S/C13H12ClNO/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11/h1-6,9-10H,7-8H2
InChIKeyKXXNNYGVMYYSPL-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-methyl-2H-pyridine
CID 15225953
1-benzyl-2H-pyridine-4-carboxamide
CID 13227960
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
(1-benzyl-2H-pyridin-4-yl)-phenylmethanone
CID 20805356
1-benzyl-4-methoxy-2H-pyridine
CID 131167872
1-benzyl-5-chloro-4-[1-[4-(2-chlorophenyl)pyrrolidin-3-yl]ethoxy]-2H-pyridine
CID 67057934
1-benzyl-5-chloropyrrole-3-carbaldehyde
CID 11085314
2-(3-benzyl-2,4-dihydro-1H-pyrimidin-6-yl)-2-methylpropanal
CID 142707246
1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
1-benzyl-3,5-dimethylpyrrole-2-carbaldehyde
CID 20620924
1-benzyl-5-methyl-2,4-dihydropyridin-3-one
CID 91446287

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde (CID 175821803) is 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde is O=CC1=CCN(Cc2ccccc2)C=C1Cl.
What is the InChIKey of 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde?
The InChIKey is KXXNNYGVMYYSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-13-9-15(7-6-12(13)10-16)8-11-4-2-1-3-5-11/h1-6,9-10H,7-8H2.
What are the key properties of 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde?
1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde has a molecular weight of 233.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2H-pyridine-4-carbaldehyde is sourced from PubChem (CID 175821803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).