(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid

C12H11N3O2 — CID 166452523

IUPAC(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cn1
InChIInChI=1S/C12H11N3O2/c16-12(17)4-3-11-2-1-10(7-14-11)8-15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17)/b4-3+
InChIKeyCKVPDRBFZBTQHP-ONEGZZNKSA-N
MW229.24 g/mol
LogP1.42
Rot. Bonds4

About (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 166452523) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
PubChem CID166452523
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cn2ccnc2)cn1
InChIInChI=1S/C12H11N3O2/c16-12(17)4-3-11-2-1-10(7-14-11)8-15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17)/b4-3+
InChIKeyCKVPDRBFZBTQHP-ONEGZZNKSA-N
XLogP1.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
(E)-3-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233082
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N-methylprop-2-enamide
CID 166407024
5-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-2,3,4-trimethoxybenzoic acid
CID 155915779
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid (CID 166452523) is (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cn2ccnc2)cn1.
What is the InChIKey of (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is CKVPDRBFZBTQHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)4-3-11-2-1-10(7-14-11)8-15-6-5-13-9-15/h1-7,9H,8H2,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(imidazol-1-ylmethyl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 166452523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).