1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea

C12H14N2O5 — CID 12672416

IUPAC1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea
SMILESCNC(=O)Nc1c(O)c(OC)c2occc2c1OC
InChIInChI=1S/C12H14N2O5/c1-13-12(16)14-7-8(15)11(18-3)10-6(4-5-19-10)9(7)17-2/h4-5,15H,1-3H3,(H2,13,14,16)
InChIKeyDTMOWPVQYOTWJW-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.91
Rot. Bonds3

About 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea

1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea (PubChem CID 12672416) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea.

Molecular Properties

Compound Name1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea
PubChem CID12672416
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea
SMILESCNC(=O)Nc1c(O)c(OC)c2occc2c1OC
InChIInChI=1S/C12H14N2O5/c1-13-12(16)14-7-8(15)11(18-3)10-6(4-5-19-10)9(7)17-2/h4-5,15H,1-3H3,(H2,13,14,16)
InChIKeyDTMOWPVQYOTWJW-UHFFFAOYSA-N
XLogP1.91
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea?
The IUPAC name of 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea (CID 12672416) is 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea.
What is the SMILES notation for 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea?
The canonical SMILES for 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea is CNC(=O)Nc1c(O)c(OC)c2occc2c1OC.
What is the InChIKey of 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea?
The InChIKey is DTMOWPVQYOTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-13-12(16)14-7-8(15)11(18-3)10-6(4-5-19-10)9(7)17-2/h4-5,15H,1-3H3,(H2,13,14,16).
What are the key properties of 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea?
1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea has a molecular weight of 266.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea is sourced from PubChem (CID 12672416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).