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

C₇H₇FN₂O₂ — CID 170439093

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 CID: 170439093
• Molecular Formula: C₇H₇FN₂O₂
• Molecular Weight: 170.14 g/mol
• Exact Mass: 170.05
• IUPAC Name: (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoic acid
• SMILES: Cn1ccnc1/C=C(\F)C(=O)O
• InChI: InChI=1S/C7H7FN2O2/c1-10-3-2-9-6(10)4-5(8)7(11)12/h2-4H,1H3,(H,11,12)/b5-4-
• InChIKey: XFKOHZCGHDIOJK-PLNGDYQASA-N
• XLogP: 0.82
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	170.14
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 170439093 — identifiers, structure, computed properties (public domain)

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