propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate

C12H18BrNO2 — CID 167035132

IUPACpropyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate
SMILESCCCOC(=O)CC(C)C1=CC(Br)CC=N1
InChIInChI=1S/C12H18BrNO2/c1-3-6-16-12(15)7-9(2)11-8-10(13)4-5-14-11/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyKPWXACLUALCRQJ-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.09
Rot. Bonds5

About propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate

propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate (PubChem CID 167035132) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate.

Molecular Properties

Compound Namepropyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate
PubChem CID167035132
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Namepropyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate
SMILESCCCOC(=O)CC(C)C1=CC(Br)CC=N1
InChIInChI=1S/C12H18BrNO2/c1-3-6-16-12(15)7-9(2)11-8-10(13)4-5-14-11/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyKPWXACLUALCRQJ-UHFFFAOYSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate?
The IUPAC name of propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate (CID 167035132) is propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate.
What is the SMILES notation for propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate?
The canonical SMILES for propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate is CCCOC(=O)CC(C)C1=CC(Br)CC=N1.
What is the InChIKey of propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate?
The InChIKey is KPWXACLUALCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-3-6-16-12(15)7-9(2)11-8-10(13)4-5-14-11/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate?
propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate has a molecular weight of 288.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-bromo-3,4-dihydropyridin-6-yl)butanoate is sourced from PubChem (CID 167035132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).