ethane;ethyl 5-cyanopyridine-3-carboxylate

C11H14N2O2 — CID 145385789

IUPACethane;ethyl 5-cyanopyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cncc(C#N)c1
InChIInChI=1S/C9H8N2O2.C2H6/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;1-2/h3,5-6H,2H2,1H3;1-2H3
InChIKeyWFUWBKRMQVMTHO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.16
Rot. Bonds2

About ethane;ethyl 5-cyanopyridine-3-carboxylate

ethane;ethyl 5-cyanopyridine-3-carboxylate (PubChem CID 145385789) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethane;ethyl 5-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-cyanopyridine-3-carboxylate
PubChem CID145385789
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethane;ethyl 5-cyanopyridine-3-carboxylate
SMILESCC.CCOC(=O)c1cncc(C#N)c1
InChIInChI=1S/C9H8N2O2.C2H6/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;1-2/h3,5-6H,2H2,1H3;1-2H3
InChIKeyWFUWBKRMQVMTHO-UHFFFAOYSA-N
XLogP2.16
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-(4-cyano-3-hydroxyphenyl)pyridine-3-carboxylate
CID 69355460
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-cyanopyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 5-cyanopyridine-3-carboxylate (CID 145385789) is ethane;ethyl 5-cyanopyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 5-cyanopyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 5-cyanopyridine-3-carboxylate is CC.CCOC(=O)c1cncc(C#N)c1.
What is the InChIKey of ethane;ethyl 5-cyanopyridine-3-carboxylate?
The InChIKey is WFUWBKRMQVMTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C2H6/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;1-2/h3,5-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 5-cyanopyridine-3-carboxylate?
ethane;ethyl 5-cyanopyridine-3-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-cyanopyridine-3-carboxylate is sourced from PubChem (CID 145385789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).