4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine

C12H15BrClNO — CID 112656195

IUPAC4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)C1CCCCO1
InChIInChI=1S/C12H15BrClNO/c13-10(12-3-1-2-6-16-12)7-9-4-5-15-8-11(9)14/h4-5,8,10,12H,1-3,6-7H2
InChIKeyLSIRYVHXQJVMBC-UHFFFAOYSA-N
MW304.61 g/mol
LogP3.61
Rot. Bonds3

About 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine

4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine (PubChem CID 112656195) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine
PubChem CID112656195
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC Name4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)C1CCCCO1
InChIInChI=1S/C12H15BrClNO/c13-10(12-3-1-2-6-16-12)7-9-4-5-15-8-11(9)14/h4-5,8,10,12H,1-3,6-7H2
InChIKeyLSIRYVHXQJVMBC-UHFFFAOYSA-N
XLogP3.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine
CID 114226792
1-(3-chloro-4-pyridinyl)-N-ethyl-4-(oxan-2-yl)butan-2-amine
CID 115984984
3-chloro-4-[2-chloro-2-(3-methyloxolan-2-yl)ethyl]pyridine
CID 112655937
1-(7-bicyclo[4.1.0]heptanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655798
3-(3-chloro-4-pyridinyl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569757
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
CID 113422574
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 112655545
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655734
1-(3-chloro-4-pyridinyl)-3-(oxolan-3-yl)propan-2-ol
CID 103986580
1-(3-chloro-4-pyridinyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 112655636
1-(3-chloro-4-pyridinyl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546851

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine?
The IUPAC name of 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine (CID 112656195) is 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine is Clc1cnccc1CC(Br)C1CCCCO1.
What is the InChIKey of 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine?
The InChIKey is LSIRYVHXQJVMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-10(12-3-1-2-6-16-12)7-9-4-5-15-8-11(9)14/h4-5,8,10,12H,1-3,6-7H2.
What are the key properties of 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine?
4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine has a molecular weight of 304.61 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(oxan-2-yl)ethyl]-3-chloropyridine is sourced from PubChem (CID 112656195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).