4-(3-chloro-4-pyridinyl)butyl acetate

C11H14ClNO2 — CID 102497292

IUPAC4-(3-chloro-4-pyridinyl)butyl acetate
SMILESCC(=O)OCCCCc1ccncc1Cl
InChIInChI=1S/C11H14ClNO2/c1-9(14)15-7-3-2-4-10-5-6-13-8-11(10)12/h5-6,8H,2-4,7H2,1H3
InChIKeyBKFYCSMUSKEDRO-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.62
Rot. Bonds5

About 4-(3-chloro-4-pyridinyl)butyl acetate

4-(3-chloro-4-pyridinyl)butyl acetate (PubChem CID 102497292) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)butyl acetate.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)butyl acetate
PubChem CID102497292
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name4-(3-chloro-4-pyridinyl)butyl acetate
SMILESCC(=O)OCCCCc1ccncc1Cl
InChIInChI=1S/C11H14ClNO2/c1-9(14)15-7-3-2-4-10-5-6-13-8-11(10)12/h5-6,8H,2-4,7H2,1H3
InChIKeyBKFYCSMUSKEDRO-UHFFFAOYSA-N
XLogP2.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)butyl acetate?
The IUPAC name of 4-(3-chloro-4-pyridinyl)butyl acetate (CID 102497292) is 4-(3-chloro-4-pyridinyl)butyl acetate.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)butyl acetate?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)butyl acetate is CC(=O)OCCCCc1ccncc1Cl.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)butyl acetate?
The InChIKey is BKFYCSMUSKEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-9(14)15-7-3-2-4-10-5-6-13-8-11(10)12/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-(3-chloro-4-pyridinyl)butyl acetate?
4-(3-chloro-4-pyridinyl)butyl acetate has a molecular weight of 227.69 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)butyl acetate is sourced from PubChem (CID 102497292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).