2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid

C13H12N2O3 — CID 115463139

IUPAC2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
SMILESO=Cc1nccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C13H12N2O3/c16-9-12-14-5-6-15(12)8-11-4-2-1-3-10(11)7-13(17)18/h1-6,9H,7-8H2,(H,17,18)
InChIKeyHZVRWLUMWWLSQN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds5

About 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid

2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid (PubChem CID 115463139) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
PubChem CID115463139
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid
SMILESO=Cc1nccn1Cc1ccccc1CC(=O)O
InChIInChI=1S/C13H12N2O3/c16-9-12-14-5-6-15(12)8-11-4-2-1-3-10(11)7-13(17)18/h1-6,9H,7-8H2,(H,17,18)
InChIKeyHZVRWLUMWWLSQN-UHFFFAOYSA-N
XLogP1.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate
CID 142063358
2-[2-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenyl]acetic acid
CID 115463174
(Z)-3-(1-benzylimidazol-2-yl)prop-2-enamide
CID 170877235
4-[(E)-3-(1-benzylimidazol-2-yl)prop-2-enoyl]benzaldehyde
CID 19888753
2-[2-[(2-methylimidazol-1-yl)methyl]phenyl]acetamide
CID 146841548
1-(2-pyridin-2-ylethyl)imidazole-2-carbaldehyde
CID 62221205
1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
CID 172781001
CID 172781001
1-(2-chloroethyl)imidazole-2-carbaldehyde
CID 55267738
2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461232
1-(2-hydroxypropyl)imidazole-2-carbaldehyde
CID 55267444

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid (CID 115463139) is 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid is O=Cc1nccn1Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid?
The InChIKey is HZVRWLUMWWLSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-9-12-14-5-6-15(12)8-11-4-2-1-3-10(11)7-13(17)18/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid?
2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-formylimidazol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).