4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal

C10H10FNO — CID 170481549

IUPAC4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
SMILESCc1cc(C=CCC=O)cnc1F
InChIInChI=1S/C10H10FNO/c1-8-6-9(4-2-3-5-13)7-12-10(8)11/h2,4-7H,3H2,1H3
InChIKeyGPXZLBIKXXYHQZ-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.13
Rot. Bonds3

About 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal

4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal (PubChem CID 170481549) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
PubChem CID170481549
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal
SMILESCc1cc(C=CCC=O)cnc1F
InChIInChI=1S/C10H10FNO/c1-8-6-9(4-2-3-5-13)7-12-10(8)11/h2,4-7H,3H2,1H3
InChIKeyGPXZLBIKXXYHQZ-UHFFFAOYSA-N
XLogP2.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal (CID 170481549) is 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal is Cc1cc(C=CCC=O)cnc1F.
What is the InChIKey of 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal?
The InChIKey is GPXZLBIKXXYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c1-8-6-9(4-2-3-5-13)7-12-10(8)11/h2,4-7H,3H2,1H3.
What are the key properties of 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal?
4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal has a molecular weight of 179.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-5-methyl-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170481549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).