5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol

C16H14N2O3 — CID 23644764

IUPAC5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
SMILESOc1cc(-c2ccc(Cn3ccnc3)cc2)cc(O)c1O
InChIInChI=1S/C16H14N2O3/c19-14-7-13(8-15(20)16(14)21)12-3-1-11(2-4-12)9-18-6-5-17-10-18/h1-8,10,19-21H,9H2
InChIKeyYJSZROISVPCSCZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.72
Rot. Bonds3

About 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol

5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol (PubChem CID 23644764) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
PubChem CID23644764
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
SMILESOc1cc(-c2ccc(Cn3ccnc3)cc2)cc(O)c1O
InChIInChI=1S/C16H14N2O3/c19-14-7-13(8-15(20)16(14)21)12-3-1-11(2-4-12)9-18-6-5-17-10-18/h1-8,10,19-21H,9H2
InChIKeyYJSZROISVPCSCZ-UHFFFAOYSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1H-isoindole
CID 72910079
N-[4-(imidazol-1-ylmethyl)phenyl]methanimine
CID 123643271
1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]imidazole
CID 28740129
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
[(2S)-7-fluoro-5-[4-(imidazol-1-ylmethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 95199582
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
5-[[[4-(imidazol-1-ylmethyl)phenyl]methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 51114924
(1S)-2-[4-(imidazol-1-ylmethyl)phenyl]cyclohex-2-en-1-ol
CID 166306335

Frequently Asked Questions

What is the IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol?
The IUPAC name of 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol (CID 23644764) is 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol is Oc1cc(-c2ccc(Cn3ccnc3)cc2)cc(O)c1O.
What is the InChIKey of 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol?
The InChIKey is YJSZROISVPCSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-14-7-13(8-15(20)16(14)21)12-3-1-11(2-4-12)9-18-6-5-17-10-18/h1-8,10,19-21H,9H2.
What are the key properties of 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol?
5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol has a molecular weight of 282.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol is sourced from PubChem (CID 23644764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).