3-(5-chloro-3-pyridinyl)butanal

C9H10ClNO — CID 57229106

IUPAC3-(5-chloro-3-pyridinyl)butanal
SMILESCC(CC=O)c1cncc(Cl)c1
InChIInChI=1S/C9H10ClNO/c1-7(2-3-12)8-4-9(10)6-11-5-8/h3-7H,2H2,1H3
InChIKeyYCICWBAPOKGMHQ-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.43
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)butanal

3-(5-chloro-3-pyridinyl)butanal (PubChem CID 57229106) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)butanal.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)butanal
PubChem CID57229106
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name3-(5-chloro-3-pyridinyl)butanal
SMILESCC(CC=O)c1cncc(Cl)c1
InChIInChI=1S/C9H10ClNO/c1-7(2-3-12)8-4-9(10)6-11-5-8/h3-7H,2H2,1H3
InChIKeyYCICWBAPOKGMHQ-UHFFFAOYSA-N
XLogP2.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.43
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

3-butan-2-yl-5-chloropyridine
CID 123919361
3-(5-chloro-3-pyridinyl)butanoic acid
CID 84669087
3-pyridin-3-ylbutanal
CID 12727117
(1S)-1-(5-chloro-3-pyridinyl)ethanol
CID 171991494
3-chloro-5-(3,3-dimethylbutan-2-yl)pyridine
CID 176739073
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
(1R)-1-(5-chloro-3-pyridinyl)but-3-en-1-amine
CID 55292253
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
(1R,2R)-1-amino-1-(5-chloro-3-pyridinyl)propan-2-ol
CID 55270497
(1S,2S)-1-amino-1-(5-chloro-3-pyridinyl)propan-2-ol
CID 131023913
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)butanal?
The IUPAC name of 3-(5-chloro-3-pyridinyl)butanal (CID 57229106) is 3-(5-chloro-3-pyridinyl)butanal.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)butanal?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)butanal is CC(CC=O)c1cncc(Cl)c1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)butanal?
The InChIKey is YCICWBAPOKGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-7(2-3-12)8-4-9(10)6-11-5-8/h3-7H,2H2,1H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)butanal?
3-(5-chloro-3-pyridinyl)butanal has a molecular weight of 183.64 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)butanal is sourced from PubChem (CID 57229106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).