ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C9H8ClN3O2 — CID 52982810

IUPACethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(Cl)nc2[nH]1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-8(14)6-3-5-4-11-9(10)13-7(5)12-6/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyVQDDHWOJEVDADL-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.79
Rot. Bonds2

About ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 52982810) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID52982810
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Nameethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(Cl)nc2[nH]1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-8(14)6-3-5-4-11-9(10)13-7(5)12-6/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyVQDDHWOJEVDADL-UHFFFAOYSA-N
XLogP1.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 52982810) is ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2cnc(Cl)nc2[nH]1.
What is the InChIKey of ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VQDDHWOJEVDADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-15-8(14)6-3-5-4-11-9(10)13-7(5)12-6/h3-4H,2H2,1H3,(H,11,12,13).
What are the key properties of ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 52982810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).