ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate

C10H10ClN3O2 — CID 86719804

IUPACethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCCOC(=O)Cn1ccc2cnc(Cl)nc21
InChIInChI=1S/C10H10ClN3O2/c1-2-16-8(15)6-14-4-3-7-5-12-10(11)13-9(7)14/h3-5H,2,6H2,1H3
InChIKeyXAXXQAGTFPPXBM-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.65
Rot. Bonds3

About ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate

ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (PubChem CID 86719804) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
PubChem CID86719804
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Nameethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate
SMILESCCOC(=O)Cn1ccc2cnc(Cl)nc21
InChIInChI=1S/C10H10ClN3O2/c1-2-16-8(15)6-14-4-3-7-5-12-10(11)13-9(7)14/h3-5H,2,6H2,1H3
InChIKeyXAXXQAGTFPPXBM-UHFFFAOYSA-N
XLogP1.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The IUPAC name of ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate (CID 86719804) is ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The canonical SMILES for ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is CCOC(=O)Cn1ccc2cnc(Cl)nc21.
What is the InChIKey of ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
The InChIKey is XAXXQAGTFPPXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-2-16-8(15)6-14-4-3-7-5-12-10(11)13-9(7)14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate?
ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate has a molecular weight of 239.66 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetate is sourced from PubChem (CID 86719804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).