(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid

C10H12N2O3 — CID 118728149

IUPAC(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid
SMILESCCOc1nc(N)ccc1/C=C/C(=O)O
InChIInChI=1S/C10H12N2O3/c1-2-15-10-7(4-6-9(13)14)3-5-8(11)12-10/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)/b6-4+
InChIKeyGXSNGHDNIUPKLA-GQCTYLIASA-N
MW208.22 g/mol
LogP1.16
Rot. Bonds4

About (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid

(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid (PubChem CID 118728149) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid
PubChem CID118728149
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid
SMILESCCOc1nc(N)ccc1/C=C/C(=O)O
InChIInChI=1S/C10H12N2O3/c1-2-15-10-7(4-6-9(13)14)3-5-8(11)12-10/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)/b6-4+
InChIKeyGXSNGHDNIUPKLA-GQCTYLIASA-N
XLogP1.16
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid (CID 118728149) is (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid is CCOc1nc(N)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid?
The InChIKey is GXSNGHDNIUPKLA-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-15-10-7(4-6-9(13)14)3-5-8(11)12-10/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)/b6-4+.
What are the key properties of (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid?
(E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-2-ethoxy-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 118728149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).