ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate

C12H13N3O3 — CID 55231343

IUPACethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C12H13N3O3/c1-3-18-11(16)8-15(2)12(17)10-5-4-9(6-13)7-14-10/h4-5,7H,3,8H2,1-2H3
InChIKeyWQKMKSYDXCSTAO-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate

ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate (PubChem CID 55231343) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate
PubChem CID55231343
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Nameethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(C#N)cn1
InChIInChI=1S/C12H13N3O3/c1-3-18-11(16)8-15(2)12(17)10-5-4-9(6-13)7-14-10/h4-5,7H,3,8H2,1-2H3
InChIKeyWQKMKSYDXCSTAO-UHFFFAOYSA-N
XLogP0.59
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(5-cyanopyridine-2-carbonyl)-methylamino]propanoate
CID 63717533
ethyl 2-[methyl-(5-methylpyrazine-2-carbonyl)amino]acetate
CID 55003335
5-cyano-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyridine-2-carboxamide
CID 55230950
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
5-cyano-N-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-2-carboxamide
CID 86783276
5-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 64511384
5-cyano-N-ethyl-N-propylpyridine-2-carboxamide
CID 63717846
5-cyano-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]pyridine-2-carboxamide
CID 103722252
5-cyano-N-methyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 63770699
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
5-cyano-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 63719308
2-[(5-cyanopyridine-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107423977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate (CID 55231343) is ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccc(C#N)cn1.
What is the InChIKey of ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate?
The InChIKey is WQKMKSYDXCSTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-11(16)8-15(2)12(17)10-5-4-9(6-13)7-14-10/h4-5,7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate?
ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate has a molecular weight of 247.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyanopyridine-2-carbonyl)-methylamino]acetate is sourced from PubChem (CID 55231343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).