(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid

C7H7FN2O2 — CID 170439093

IUPAC(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid
SMILESCn1ccnc1/C=C(\F)C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-10-3-2-9-6(10)4-5(8)7(11)12/h2-4H,1H3,(H,11,12)/b5-4-
InChIKeyXFKOHZCGHDIOJK-PLNGDYQASA-N
MW170.14 g/mol
LogP0.82
Rot. Bonds2

About (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid

(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid (PubChem CID 170439093) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid
PubChem CID170439093
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Name(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid
SMILESCn1ccnc1/C=C(\F)C(=O)O
InChIInChI=1S/C7H7FN2O2/c1-10-3-2-9-6(10)4-5(8)7(11)12/h2-4H,1H3,(H,11,12)/b5-4-
InChIKeyXFKOHZCGHDIOJK-PLNGDYQASA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid (CID 170439093) is (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid is Cn1ccnc1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid?
The InChIKey is XFKOHZCGHDIOJK-PLNGDYQASA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-10-3-2-9-6(10)4-5(8)7(11)12/h2-4H,1H3,(H,11,12)/b5-4-.
What are the key properties of (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid?
(Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid has a molecular weight of 170.14 g/mol, XLogP of 0.82, 2 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-methylimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 170439093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).