3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid

C9H9FN2O2 — CID 79725581

IUPAC3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cncn1C1CC1
InChIInChI=1S/C9H9FN2O2/c10-8(9(13)14)3-7-4-11-5-12(7)6-1-2-6/h3-6H,1-2H2,(H,13,14)
InChIKeyVBSRBNGPXBQLNK-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.61
Rot. Bonds3

About 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid

3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79725581) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid
PubChem CID79725581
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cncn1C1CC1
InChIInChI=1S/C9H9FN2O2/c10-8(9(13)14)3-7-4-11-5-12(7)6-1-2-6/h3-6H,1-2H2,(H,13,14)
InChIKeyVBSRBNGPXBQLNK-UHFFFAOYSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.61
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 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid (CID 79725581) is 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1cncn1C1CC1.
What is the InChIKey of 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is VBSRBNGPXBQLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c10-8(9(13)14)3-7-4-11-5-12(7)6-1-2-6/h3-6H,1-2H2,(H,13,14).
What are the key properties of 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid?
3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 196.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazol-4-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).