(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid

C11H12N2O4 — CID 94230843

IUPAC(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESCOCC(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C11H12N2O4/c1-17-7-10(14)13-9-4-2-3-8(12-9)5-6-11(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,13,14)/b6-5+
InChIKeyRVGSIENFZWTKEX-AATRIKPKSA-N
MW236.23 g/mol
LogP0.76
Rot. Bonds5

About (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 94230843) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
PubChem CID94230843
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
SMILESCOCC(=O)Nc1cccc(/C=C/C(=O)O)n1
InChIInChI=1S/C11H12N2O4/c1-17-7-10(14)13-9-4-2-3-8(12-9)5-6-11(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,13,14)/b6-5+
InChIKeyRVGSIENFZWTKEX-AATRIKPKSA-N
XLogP0.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.76
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-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid (CID 94230843) is (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid is COCC(=O)Nc1cccc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is RVGSIENFZWTKEX-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-7-10(14)13-9-4-2-3-8(12-9)5-6-11(15)16/h2-6H,7H2,1H3,(H,15,16)(H,12,13,14)/b6-5+.
What are the key properties of (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 94230843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).