tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate

C12H12Cl2N2O2 — CID 121014992

IUPACtert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)8(5-15)10-9(14)4-7(13)6-16-10/h4,6,8H,1-3H3
InChIKeyOTSAWLBFXSZONH-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate

tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate (PubChem CID 121014992) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
PubChem CID121014992
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Nametert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)8(5-15)10-9(14)4-7(13)6-16-10/h4,6,8H,1-3H3
InChIKeyOTSAWLBFXSZONH-UHFFFAOYSA-N
XLogP3.34
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
CID 171366741
tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
CID 67960619
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
CID 122704027
3-bromo-2-(3,5-dichloro-2-pyridinyl)propanenitrile
CID 63216092
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
CID 159300672
tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
CID 67959271
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
CID 122163837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate (CID 121014992) is tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate is CC(C)(C)OC(=O)C(C#N)c1ncc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate?
The InChIKey is OTSAWLBFXSZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-12(2,3)18-11(17)8(5-15)10-9(14)4-7(13)6-16-10/h4,6,8H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate?
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate has a molecular weight of 287.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate is sourced from PubChem (CID 121014992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).