4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid

C12H14N2O2 — CID 174993136

IUPAC4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid
SMILESC1=NCCN1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C3H6N2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H,(H,10,11);3H,1-2H2,(H,4,5)
InChIKeyCXTGBEGILSCCJU-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.40
Rot. Bonds2

About 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid

4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid (PubChem CID 174993136) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid
PubChem CID174993136
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid
SMILESC1=NCCN1.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C3H6N2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H,(H,10,11);3H,1-2H2,(H,4,5)
InChIKeyCXTGBEGILSCCJU-UHFFFAOYSA-N
XLogP1.40
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
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 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid?
The IUPAC name of 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid (CID 174993136) is 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid.
What is the SMILES notation for 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid?
The canonical SMILES for 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid is C1=NCCN1.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid?
The InChIKey is CXTGBEGILSCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C3H6N2/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-5-3-4-1/h1-7H,(H,10,11);3H,1-2H2,(H,4,5).
What are the key properties of 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid?
4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole;3-phenylprop-2-enoic acid is sourced from PubChem (CID 174993136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).