prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate

C13H15N3O3 — CID 22645463

IUPACprop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate
SMILESC=CCOC(=O)c1cccc(COCC(N)C#N)n1
InChIInChI=1S/C13H15N3O3/c1-2-6-19-13(17)12-5-3-4-11(16-12)9-18-8-10(15)7-14/h2-5,10H,1,6,8-9,15H2
InChIKeyYIDNOIGJRSJICO-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.79
Rot. Bonds7

About prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate

prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate (PubChem CID 22645463) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate
PubChem CID22645463
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameprop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate
SMILESC=CCOC(=O)c1cccc(COCC(N)C#N)n1
InChIInChI=1S/C13H15N3O3/c1-2-6-19-13(17)12-5-3-4-11(16-12)9-18-8-10(15)7-14/h2-5,10H,1,6,8-9,15H2
InChIKeyYIDNOIGJRSJICO-UHFFFAOYSA-N
XLogP0.79
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile
CID 10988591
prop-2-enyl 5-[[(2R)-2-amino-2-cyanoethoxy]methyl]-2-fluorobenzoate
CID 59089140
2-amino-3-prop-2-enoxypropanenitrile
CID 19739900
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
propan-2-yl 6-(aminomethyl)pyridine-2-carboxylate;hydrochloride
CID 135394013
2-chloro-6-(prop-2-enoxymethyl)pyridine
CID 79243587
prop-2-enyl 3-(prop-2-enoxymethyl)benzoate
CID 167216465
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
prop-2-enyl 2-(6-amino-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 146351739

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate?
The IUPAC name of prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate (CID 22645463) is prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate?
The canonical SMILES for prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate is C=CCOC(=O)c1cccc(COCC(N)C#N)n1.
What is the InChIKey of prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate?
The InChIKey is YIDNOIGJRSJICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-6-19-13(17)12-5-3-4-11(16-12)9-18-8-10(15)7-14/h2-5,10H,1,6,8-9,15H2.
What are the key properties of prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate?
prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[(2-amino-2-cyanoethoxy)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 22645463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).