(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate

C8H6ClN3O3 — CID 175374530

IUPAC(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate
SMILESCC(=O)Oc1c(Cl)[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C8H6ClN3O3/c1-3(13)15-6-4-5(12-7(6)9)8(14)11-2-10-4/h2,12H,1H3,(H,10,11,14)
InChIKeyQDRFHBKDMVDVFI-UHFFFAOYSA-N
MW227.61 g/mol
LogP0.83
Rot. Bonds1

About (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate

(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate (PubChem CID 175374530) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate.

Molecular Properties

Compound Name(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate
PubChem CID175374530
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate
SMILESCC(=O)Oc1c(Cl)[nH]c2c(=O)[nH]cnc12
InChIInChI=1S/C8H6ClN3O3/c1-3(13)15-6-4-5(12-7(6)9)8(14)11-2-10-4/h2,12H,1H3,(H,10,11,14)
InChIKeyQDRFHBKDMVDVFI-UHFFFAOYSA-N
XLogP0.83
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-4-oxo-5-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-7-yl] acetate
CID 174573803
(4-Oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate
CID 175257891

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate?
The IUPAC name of (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate (CID 175374530) is (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate.
What is the SMILES notation for (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate?
The canonical SMILES for (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate is CC(=O)Oc1c(Cl)[nH]c2c(=O)[nH]cnc12.
What is the InChIKey of (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate?
The InChIKey is QDRFHBKDMVDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c1-3(13)15-6-4-5(12-7(6)9)8(14)11-2-10-4/h2,12H,1H3,(H,10,11,14).
What are the key properties of (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate?
(6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate has a molecular weight of 227.61 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl) acetate is sourced from PubChem (CID 175374530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).