3-(3-methylimidazol-4-yl)prop-2-enoic acid

C7H8N2O2 — CID 53401551

IUPAC3-(3-methylimidazol-4-yl)prop-2-enoic acid
SMILESCn1cncc1C=CC(=O)O
InChIInChI=1S/C7H8N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h2-5H,1H3,(H,10,11)
InChIKeyNMRLUTUNCWBWCC-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.52
Rot. Bonds2

About 3-(3-methylimidazol-4-yl)prop-2-enoic acid

3-(3-methylimidazol-4-yl)prop-2-enoic acid (PubChem CID 53401551) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-(3-methylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methylimidazol-4-yl)prop-2-enoic acid
PubChem CID53401551
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name3-(3-methylimidazol-4-yl)prop-2-enoic acid
SMILESCn1cncc1C=CC(=O)O
InChIInChI=1S/C7H8N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h2-5H,1H3,(H,10,11)
InChIKeyNMRLUTUNCWBWCC-UHFFFAOYSA-N
XLogP0.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.52
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-methylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-methylimidazol-4-yl)prop-2-enoic acid (CID 53401551) is 3-(3-methylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methylimidazol-4-yl)prop-2-enoic acid is Cn1cncc1C=CC(=O)O.
What is the InChIKey of 3-(3-methylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is NMRLUTUNCWBWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-9-5-8-4-6(9)2-3-7(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 3-(3-methylimidazol-4-yl)prop-2-enoic acid?
3-(3-methylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 53401551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).