propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate

C8H9FINO2 — CID 133061244

IUPACpropan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(I)[nH]1
InChIInChI=1S/C8H9FINO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3
InChIKeyRHRCOGSVYIEFAX-UHFFFAOYSA-N
MW297.07 g/mol
LogP2.32
Rot. Bonds2

About propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate

propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate (PubChem CID 133061244) has the molecular formula C8H9FINO2 and a molecular weight of 297.07 g/mol. Its IUPAC name is propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
PubChem CID133061244
Molecular FormulaC8H9FINO2
Molecular Weight297.07 g/mol
Exact Mass296.97
IUPAC Namepropan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(F)c(I)[nH]1
InChIInChI=1S/C8H9FINO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3
InChIKeyRHRCOGSVYIEFAX-UHFFFAOYSA-N
XLogP2.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 70885158
propan-2-yl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 112725038
ethane;propan-2-yl 2-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 143939709
propan-2-yl 2-fluoro-1H-imidazole-5-carboxylate
CID 139436709
propan-2-yl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135395077
CID 50923065
CID 50923065
propan-2-yl 4H-furo[3,2-b]pyrrole-5-carboxylate
CID 50923959
propan-2-yl 5-iodofuran-3-carboxylate
CID 133061928
propan-2-yl 4-oxo-1H-pyridine-2-carboxylate
CID 172999813
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate
CID 112723005
propan-2-yl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 135395771

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate (CID 133061244) is propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1cc(F)c(I)[nH]1.
What is the InChIKey of propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate?
The InChIKey is RHRCOGSVYIEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FINO2/c1-4(2)13-8(12)6-3-5(9)7(10)11-6/h3-4,11H,1-2H3.
What are the key properties of propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate?
propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate has a molecular weight of 297.07 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 133061244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).