5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol

C13H15NO3 — CID 137018770

IUPAC5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
SMILESC=C(C)C1Cc2cc(/C(C)=N/O)c(O)cc2O1
InChIInChI=1S/C13H15NO3/c1-7(2)12-5-9-4-10(8(3)14-16)11(15)6-13(9)17-12/h4,6,12,15-16H,1,5H2,2-3H3/b14-8+
InChIKeyJELWULLPEWXKPJ-RIYZIHGNSA-N
MW233.27 g/mol
LogP2.47
Rot. Bonds2

About 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol

5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 137018770) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
PubChem CID137018770
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
SMILESC=C(C)C1Cc2cc(/C(C)=N/O)c(O)cc2O1
InChIInChI=1S/C13H15NO3/c1-7(2)12-5-9-4-10(8(3)14-16)11(15)6-13(9)17-12/h4,6,12,15-16H,1,5H2,2-3H3/b14-8+
InChIKeyJELWULLPEWXKPJ-RIYZIHGNSA-N
XLogP2.47
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol (CID 137018770) is 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol is C=C(C)C1Cc2cc(/C(C)=N/O)c(O)cc2O1.
What is the InChIKey of 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is JELWULLPEWXKPJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15NO3/c1-7(2)12-5-9-4-10(8(3)14-16)11(15)6-13(9)17-12/h4,6,12,15-16H,1,5H2,2-3H3/b14-8+.
What are the key properties of 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol?
5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 233.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 137018770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).