2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid

C13H12N2O3 — CID 12536181

IUPAC2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H12N2O3/c1-9-14-11(7-10-5-3-2-4-6-10)13(18)15(9)8-12(16)17/h2-7H,8H2,1H3,(H,16,17)/b11-7-
InChIKeyQQHQREVRBGUXCZ-XFFZJAGNSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds3

About 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid

2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid (PubChem CID 12536181) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
PubChem CID12536181
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H12N2O3/c1-9-14-11(7-10-5-3-2-4-6-10)13(18)15(9)8-12(16)17/h2-7H,8H2,1H3,(H,16,17)/b11-7-
InChIKeyQQHQREVRBGUXCZ-XFFZJAGNSA-N
XLogP1.37
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.37
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 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid (CID 12536181) is 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid is CC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The InChIKey is QQHQREVRBGUXCZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-14-11(7-10-5-3-2-4-6-10)13(18)15(9)8-12(16)17/h2-7H,8H2,1H3,(H,16,17)/b11-7-.
What are the key properties of 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid?
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 12536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).