2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid

C13H11N3O3 — CID 54128127

IUPAC2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1nc2cccc(C)n2c1C=C(C#N)C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-4-3-5-11-15-12(19-2)10(16(8)11)6-9(7-14)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyNSKOTDCXCKDJAY-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.64
Rot. Bonds3

About 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid

2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid (PubChem CID 54128127) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
PubChem CID54128127
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
SMILESCOc1nc2cccc(C)n2c1C=C(C#N)C(=O)O
InChIInChI=1S/C13H11N3O3/c1-8-4-3-5-11-15-12(19-2)10(16(8)11)6-9(7-14)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyNSKOTDCXCKDJAY-UHFFFAOYSA-N
XLogP1.64
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid (CID 54128127) is 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid is COc1nc2cccc(C)n2c1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is NSKOTDCXCKDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8-4-3-5-11-15-12(19-2)10(16(8)11)6-9(7-14)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid?
2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-methoxy-5-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 54128127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).