propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate

C9H9BrClNO2 — CID 133063626

IUPACpropan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cl)cc1Br
InChIInChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)8-7(10)3-6(11)4-12-8/h3-5H,1-2H3
InChIKeyMTZJESUMCQGXOT-UHFFFAOYSA-N
MW278.53 g/mol
LogP3.06
Rot. Bonds2

About propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate

propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate (PubChem CID 133063626) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
PubChem CID133063626
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Namepropan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cl)cc1Br
InChIInChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)8-7(10)3-6(11)4-12-8/h3-5H,1-2H3
InChIKeyMTZJESUMCQGXOT-UHFFFAOYSA-N
XLogP3.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2,5-dichloropyridine-3-carboxylate
CID 133060065
propan-2-yl 5-bromo-3-hydroxypyridine-2-carboxylate
CID 133062597
propan-2-yl 2-amino-5-chloropyridine-3-carboxylate
CID 133055462
propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
CID 130572345
1-(3-bromo-5-chloro-2-pyridinyl)ethanol
CID 71744171
propan-2-yl 5-bromopyrimidine-2-carboxylate
CID 133061303
1-(3-bromo-5-chloro-2-pyridinyl)ethanamine
CID 71744170
(1R)-1-(3-bromo-5-chloro-2-pyridinyl)ethanamine
CID 97136038
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
propan-2-yl 5-bromo-6-methoxypyridine-3-carboxylate
CID 133057466
N-[2-[(3-bromo-5-chloro-2-pyridinyl)oxy]ethyl]propan-2-amine
CID 114838231
2-[(3-bromo-5-chloro-2-pyridinyl)amino]propanamide
CID 114835671

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate (CID 133063626) is propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cl)cc1Br.
What is the InChIKey of propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate?
The InChIKey is MTZJESUMCQGXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)8-7(10)3-6(11)4-12-8/h3-5H,1-2H3.
What are the key properties of propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate?
propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate has a molecular weight of 278.53 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate is sourced from PubChem (CID 133063626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).