6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one

C13H10N2O3 — CID 4839778

IUPAC6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2ccnc2)c2cc(O)ccc2o1
InChIInChI=1S/C13H10N2O3/c16-10-1-2-12-11(6-10)9(5-13(17)18-12)7-15-4-3-14-8-15/h1-6,8,16H,7H2
InChIKeyOQXIVXGBNSOXKJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.74
Rot. Bonds2

About 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one

6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one (PubChem CID 4839778) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one
PubChem CID4839778
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one
SMILESO=c1cc(Cn2ccnc2)c2cc(O)ccc2o1
InChIInChI=1S/C13H10N2O3/c16-10-1-2-12-11(6-10)9(5-13(17)18-12)7-15-4-3-14-8-15/h1-6,8,16H,7H2
InChIKeyOQXIVXGBNSOXKJ-UHFFFAOYSA-N
XLogP1.74
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one?
The IUPAC name of 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one (CID 4839778) is 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one?
The canonical SMILES for 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one is O=c1cc(Cn2ccnc2)c2cc(O)ccc2o1.
What is the InChIKey of 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one?
The InChIKey is OQXIVXGBNSOXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-10-1-2-12-11(6-10)9(5-13(17)18-12)7-15-4-3-14-8-15/h1-6,8,16H,7H2.
What are the key properties of 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one?
6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one has a molecular weight of 242.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 4839778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).