methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate

C9H7ClN2O2 — CID 130936538

IUPACmethyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(C#N)ncc1Cl
InChIInChI=1S/C9H7ClN2O2/c1-14-9(13)3-6-2-7(4-11)12-5-8(6)10/h2,5H,3H2,1H3
InChIKeyMHXWRYAUWQLWBL-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.32
Rot. Bonds2

About methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate

methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate (PubChem CID 130936538) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate
PubChem CID130936538
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Namemethyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(C#N)ncc1Cl
InChIInChI=1S/C9H7ClN2O2/c1-14-9(13)3-6-2-7(4-11)12-5-8(6)10/h2,5H,3H2,1H3
InChIKeyMHXWRYAUWQLWBL-UHFFFAOYSA-N
XLogP1.32
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 133088543
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
methyl 2-[3-chloro-6-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684415
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
methyl 2-(2-cyano-5-methyl-3-pyridinyl)acetate
CID 131074231
ethyl 2-(2-cyano-5-fluoro-4-pyridinyl)acetate
CID 133097564
methyl 2-[5-chloro-4-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134674119
methyl 2-[6-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 134684522
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097366

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate (CID 130936538) is methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate is COC(=O)Cc1cc(C#N)ncc1Cl.
What is the InChIKey of methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate?
The InChIKey is MHXWRYAUWQLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-14-9(13)3-6-2-7(4-11)12-5-8(6)10/h2,5H,3H2,1H3.
What are the key properties of methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate?
methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate has a molecular weight of 210.62 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-2-cyano-4-pyridinyl)acetate is sourced from PubChem (CID 130936538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).