ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate

C10H10ClN3O2 — CID 104572337

IUPACethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1ncc(Cl)cn1
InChIInChI=1S/C10H10ClN3O2/c1-3-16-9(15)10(2,6-12)8-13-4-7(11)5-14-8/h4-5H,3H2,1-2H3
InChIKeyGODRDUBKIXHJGA-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate

ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate (PubChem CID 104572337) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
PubChem CID104572337
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Nameethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1ncc(Cl)cn1
InChIInChI=1S/C10H10ClN3O2/c1-3-16-9(15)10(2,6-12)8-13-4-7(11)5-14-8/h4-5H,3H2,1-2H3
InChIKeyGODRDUBKIXHJGA-UHFFFAOYSA-N
XLogP1.47
TPSA75.87 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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-2-pyridin-4-ylpropanoate
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ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
CID 114788106
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
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ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate
CID 113428133
ethyl 2-methyl-2-(5-methylpyrimidin-2-yl)propanoate
CID 143018916
ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
CID 20533893
ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
CID 67099495
3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
CID 68850750
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate (CID 104572337) is ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1ncc(Cl)cn1.
What is the InChIKey of ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate?
The InChIKey is GODRDUBKIXHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-3-16-9(15)10(2,6-12)8-13-4-7(11)5-14-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate?
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate has a molecular weight of 239.66 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate is sourced from PubChem (CID 104572337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).