2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

C9H8ClN3O2 — CID 67204102

IUPAC2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESO=C(OCCCl)c1ncnc2[nH]ccc12
InChIInChI=1S/C9H8ClN3O2/c10-2-4-15-9(14)7-6-1-3-11-8(6)13-5-12-7/h1,3,5H,2,4H2,(H,11,12,13)
InChIKeyYELHQLWNNHZBHZ-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.35
Rot. Bonds3

About 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate (PubChem CID 67204102) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
PubChem CID67204102
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Name2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESO=C(OCCCl)c1ncnc2[nH]ccc12
InChIInChI=1S/C9H8ClN3O2/c10-2-4-15-9(14)7-6-1-3-11-8(6)13-5-12-7/h1,3,5H,2,4H2,(H,11,12,13)
InChIKeyYELHQLWNNHZBHZ-UHFFFAOYSA-N
XLogP1.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The IUPAC name of 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate (CID 67204102) is 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate is O=C(OCCCl)c1ncnc2[nH]ccc12.
What is the InChIKey of 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The InChIKey is YELHQLWNNHZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c10-2-4-15-9(14)7-6-1-3-11-8(6)13-5-12-7/h1,3,5H,2,4H2,(H,11,12,13).
What are the key properties of 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate?
2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate has a molecular weight of 225.63 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 67204102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).