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KACZALGUAHWJIU-UHFFFAOYSA-N

C8H6ClN3O2 — CID 86668742

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C8H6ClN3O2/c1-14-7(13)5-4-2-3-10-6(4)12-8(9)11-5/h2-3H,1H3,(H,10,11,12)
InChIKeyKACZALGUAHWJIU-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.40
Rot. Bonds1

About KACZALGUAHWJIU-UHFFFAOYSA-N

KACZALGUAHWJIU-UHFFFAOYSA-N (PubChem CID 86668742) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is methyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameKACZALGUAHWJIU-UHFFFAOYSA-N
PubChem CID86668742
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Namemethyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C8H6ClN3O2/c1-14-7(13)5-4-2-3-10-6(4)12-8(9)11-5/h2-3H,1H3,(H,10,11,12)
InChIKeyKACZALGUAHWJIU-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of KACZALGUAHWJIU-UHFFFAOYSA-N?
The IUPAC name of KACZALGUAHWJIU-UHFFFAOYSA-N (CID 86668742) is methyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for KACZALGUAHWJIU-UHFFFAOYSA-N?
The canonical SMILES for KACZALGUAHWJIU-UHFFFAOYSA-N is COC(=O)c1nc(Cl)nc2[nH]ccc12.
What is the InChIKey of KACZALGUAHWJIU-UHFFFAOYSA-N?
The InChIKey is KACZALGUAHWJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-14-7(13)5-4-2-3-10-6(4)12-8(9)11-5/h2-3H,1H3,(H,10,11,12).
What are the key properties of KACZALGUAHWJIU-UHFFFAOYSA-N?
KACZALGUAHWJIU-UHFFFAOYSA-N has a molecular weight of 211.61 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for KACZALGUAHWJIU-UHFFFAOYSA-N is sourced from PubChem (CID 86668742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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