(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid

C11H9N3O2 — CID 116881005

IUPAC(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncc(-c2ccncc2)[nH]1
InChIInChI=1S/C11H9N3O2/c15-11(16)2-1-10-13-7-9(14-10)8-3-5-12-6-4-8/h1-7H,(H,13,14)(H,15,16)/b2-1+
InChIKeyXLLJKYDQAJJZMF-OWOJBTEDSA-N
MW215.21 g/mol
LogP1.57
Rot. Bonds3

About (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid

(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid (PubChem CID 116881005) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
PubChem CID116881005
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncc(-c2ccncc2)[nH]1
InChIInChI=1S/C11H9N3O2/c15-11(16)2-1-10-13-7-9(14-10)8-3-5-12-6-4-8/h1-7H,(H,13,14)(H,15,16)/b2-1+
InChIKeyXLLJKYDQAJJZMF-OWOJBTEDSA-N
XLogP1.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)pyridine
CID 3040177
Immethridine
CID 9989505
2-phenyl-1H-imidazole-4-carboxylic acid
CID 2738139
3-((1H-imidazol-4-yl)methyl)pyridine
CID 9812843
4-(1H-Imidazol-2-yl)-pyridine
CID 316817
(E)-but-2-enedioic acid;N'-[4-(1H-imidazol-5-yl)phenyl]methanimidamide
CID 44350307
5-Imidazo[1,5-a]pyridin-5-yl-penta-2,4-dienoic acid
CID 13206156
4-(4-(Trifluoromethyl)-1H-imidazol-2-yl)pyridine
CID 611634
4-(pyridin-4-yl)-1H-imidazol-2-amine
CID 13676540
4-(1H-Imidazol-5-yl)pyridine
CID 10909696
(E)-but-2-enedioic acid;N'-[3-(1H-imidazol-5-yl)phenyl]methanimidamide
CID 44349963
(E)-but-2-enedioic acid;N-[3-(1H-imidazol-5-yl)phenyl]-N'-methylmethanimidamide
CID 44350016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid (CID 116881005) is (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ncc(-c2ccncc2)[nH]1.
What is the InChIKey of (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid?
The InChIKey is XLLJKYDQAJJZMF-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-11(16)2-1-10-13-7-9(14-10)8-3-5-12-6-4-8/h1-7H,(H,13,14)(H,15,16)/b2-1+.
What are the key properties of (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid?
(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116881005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).