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

C9H8N2O2 — CID 86719111

IUPACmethyl 2-(5-cyano-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)cn1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)4-8-3-2-7(5-10)6-11-8/h2-3,6H,4H2,1H3
InChIKeyANBCSXDUBSZSAL-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.67
Rot. Bonds2

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

methyl 2-(5-cyano-2-pyridinyl)acetate (PubChem CID 86719111) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-pyridinyl)acetate
PubChem CID86719111
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 2-(5-cyano-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)cn1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)4-8-3-2-7(5-10)6-11-8/h2-3,6H,4H2,1H3
InChIKeyANBCSXDUBSZSAL-UHFFFAOYSA-N
XLogP0.67
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(5-cyano-2-pyridinyl)acetate (CID 86719111) is methyl 2-(5-cyano-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(5-cyano-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(5-cyano-2-pyridinyl)acetate is COC(=O)Cc1ccc(C#N)cn1.
What is the InChIKey of methyl 2-(5-cyano-2-pyridinyl)acetate?
The InChIKey is ANBCSXDUBSZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)4-8-3-2-7(5-10)6-11-8/h2-3,6H,4H2,1H3.
What are the key properties of methyl 2-(5-cyano-2-pyridinyl)acetate?
methyl 2-(5-cyano-2-pyridinyl)acetate has a molecular weight of 176.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-pyridinyl)acetate is sourced from PubChem (CID 86719111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).