(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid

C14H14N2O3 — CID 14539162

IUPAC(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid
SMILESCc1c(C)[n+]([O-])cn1-c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H14N2O3/c1-10-11(2)16(19)9-15(10)13-6-4-3-5-12(13)7-8-14(17)18/h3-9H,1-2H3,(H,17,18)/b8-7+
InChIKeyJRJVCKXYSWVANO-BQYQJAHWSA-N
MW258.28 g/mol
LogP1.83
Rot. Bonds3

About (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid

(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid (PubChem CID 14539162) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid
PubChem CID14539162
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid
SMILESCc1c(C)[n+]([O-])cn1-c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H14N2O3/c1-10-11(2)16(19)9-15(10)13-6-4-3-5-12(13)7-8-14(17)18/h3-9H,1-2H3,(H,17,18)/b8-7+
InChIKeyJRJVCKXYSWVANO-BQYQJAHWSA-N
XLogP1.83
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 77042240
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
(E)-3-(2-imidazol-1-ylphenyl)prop-2-enoic acid
CID 29019169
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
3-(1-oxidopyridin-1-ium-2-yl)prop-2-enoic acid
CID 4311385
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid (CID 14539162) is (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid is Cc1c(C)[n+]([O-])cn1-c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is JRJVCKXYSWVANO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-11(2)16(19)9-15(10)13-6-4-3-5-12(13)7-8-14(17)18/h3-9H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4,5-dimethyl-3-oxidoimidazol-3-ium-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 14539162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).