ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C10H11ClN2O3 — CID 118106856

IUPACethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21
InChIInChI=1S/C10H11ClN2O3/c1-2-16-10(15)6-3-4-8-12-7(11)5-9(14)13(6)8/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyZIWHBWGBRYMXTL-LURJTMIESA-N
MW242.66 g/mol
LogP0.95
Rot. Bonds2

About ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 118106856) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID118106856
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Nameethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21
InChIInChI=1S/C10H11ClN2O3/c1-2-16-10(15)6-3-4-8-12-7(11)5-9(14)13(6)8/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyZIWHBWGBRYMXTL-LURJTMIESA-N
XLogP0.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 118106856) is ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21.
What is the InChIKey of ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZIWHBWGBRYMXTL-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-2-16-10(15)6-3-4-8-12-7(11)5-9(14)13(6)8/h5-6H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 242.66 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 118106856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).