(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid

C7H6FIN2O2 — CID 174209438

IUPAC(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1nccn1CI
InChIInChI=1S/C7H6FIN2O2/c8-5(7(12)13)3-6-10-1-2-11(6)4-9/h1-3H,4H2,(H,12,13)/b5-3-
InChIKeyBIOWQJYJMWHYAG-HYXAFXHYSA-N
MW296.04 g/mol
LogP1.67
Rot. Bonds3

About (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid

(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid (PubChem CID 174209438) has the molecular formula C7H6FIN2O2 and a molecular weight of 296.04 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid
PubChem CID174209438
Molecular FormulaC7H6FIN2O2
Molecular Weight296.04 g/mol
Exact Mass295.95
IUPAC Name(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1nccn1CI
InChIInChI=1S/C7H6FIN2O2/c8-5(7(12)13)3-6-10-1-2-11(6)4-9/h1-3H,4H2,(H,12,13)/b5-3-
InChIKeyBIOWQJYJMWHYAG-HYXAFXHYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(1H-imidazol-2-yl)prop-2-enoic acid hydrochloride
CID 53230927
(2E)-3-(1H-Imidazol-2-YL)prop-2-enoic acid
CID 18692696
(2Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid hydrochloride
CID 53230928
3-(1H-Imidazol-2-yl)prop-2-enoic acid
CID 53403863
N-vinylimidazole-acrylic acid
CID 70602508
1-Ethyl-3-methylimidazolium hydrogen maleate
CID 129831397
1-Ethenylimidazole;prop-2-enoic acid
CID 141098745
(2Z)-3-(1H-imidazol-2-yl)prop-2-enoic acid
CID 53230707
methyl (E)-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-enoate
CID 122582745
(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid
CID 170439093
ethyl (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoate
CID 170939600
(E)-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-enoic acid
CID 175328674

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid (CID 174209438) is (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid is O=C(O)/C(F)=C/c1nccn1CI.
What is the InChIKey of (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid?
The InChIKey is BIOWQJYJMWHYAG-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H6FIN2O2/c8-5(7(12)13)3-6-10-1-2-11(6)4-9/h1-3H,4H2,(H,12,13)/b5-3-.
What are the key properties of (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid?
(Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid has a molecular weight of 296.04 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-[1-(iodomethyl)imidazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 174209438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).