propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate

C12H16INO3 — CID 133057671

IUPACpropan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(OC(C)C)c(I)c1
InChIInChI=1S/C12H16INO3/c1-7(2)16-11-10(13)5-9(6-14-11)12(15)17-8(3)4/h5-8H,1-4H3
InChIKeyBJWYVKBBUCWMNT-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.04
Rot. Bonds4

About propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate

propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate (PubChem CID 133057671) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate
PubChem CID133057671
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Namepropan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(OC(C)C)c(I)c1
InChIInChI=1S/C12H16INO3/c1-7(2)16-11-10(13)5-9(6-14-11)12(15)17-8(3)4/h5-8H,1-4H3
InChIKeyBJWYVKBBUCWMNT-UHFFFAOYSA-N
XLogP3.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate (CID 133057671) is propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate is CC(C)OC(=O)c1cnc(OC(C)C)c(I)c1.
What is the InChIKey of propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is BJWYVKBBUCWMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3/c1-7(2)16-11-10(13)5-9(6-14-11)12(15)17-8(3)4/h5-8H,1-4H3.
What are the key properties of propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate?
propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-iodo-6-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 133057671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).