propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate

C9H9BrClNO2 — CID 130572345

IUPACpropan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)6-3-8(11)12-4-7(6)10/h3-5H,1-2H3
InChIKeyHUMSMYQLNIBCNX-UHFFFAOYSA-N
MW278.53 g/mol
LogP3.06
Rot. Bonds2

About propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate

propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate (PubChem CID 130572345) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
PubChem CID130572345
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Namepropan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
SMILESCC(C)OC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)6-3-8(11)12-4-7(6)10/h3-5H,1-2H3
InChIKeyHUMSMYQLNIBCNX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
CID 133063626
propan-2-yl 2,5-dichloropyridine-3-carboxylate
CID 133060065
5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
CID 130572324
N-acetyl-5-bromo-2-chloropyridine-4-carboxamide
CID 130572297
propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324
propan-2-yl 2-amino-5-chloropyridine-3-carboxylate
CID 133055462
methyl 5-bromo-2-propan-2-yloxypyridine-4-carboxylate
CID 86723769
propan-2-yl 6-chloropyrazine-2-carboxylate
CID 106547521
propan-2-yl 5-bromo-2-(dimethylamino)pyridine-3-carboxylate
CID 133054467
propan-2-yl 5-bromopyrimidine-2-carboxylate
CID 133061303
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate?
The IUPAC name of propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate (CID 130572345) is propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate is CC(C)OC(=O)c1cc(Cl)ncc1Br.
What is the InChIKey of propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate?
The InChIKey is HUMSMYQLNIBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-5(2)14-9(13)6-3-8(11)12-4-7(6)10/h3-5H,1-2H3.
What are the key properties of propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate?
propan-2-yl 5-bromo-2-chloropyridine-4-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 5-bromo-2-chloropyridine-4-carboxylate is sourced from PubChem (CID 130572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).