3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

C13H12BrNO3 — CID 135490147

IUPAC3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESO/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIInChI=1S/C13H12BrNO3/c14-9-5-11-12(8(6-15-17)13(9)16)7-3-1-2-4-10(7)18-11/h5-6,16-17H,1-4H2/b15-6+
InChIKeyQBOZQSQRHBUPNU-GIDUJCDVSA-N
MW310.15 g/mol
LogP3.59
Rot. Bonds1

About 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol

3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (PubChem CID 135490147) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.

Molecular Properties

Compound Name3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
PubChem CID135490147
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
SMILESO/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
InChIInChI=1S/C13H12BrNO3/c14-9-5-11-12(8(6-15-17)13(9)16)7-3-1-2-4-10(7)18-11/h5-6,16-17H,1-4H2/b15-6+
InChIKeyQBOZQSQRHBUPNU-GIDUJCDVSA-N
XLogP3.59
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The IUPAC name of 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol (CID 135490147) is 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol.
What is the SMILES notation for 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The canonical SMILES for 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3.
What is the InChIKey of 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
The InChIKey is QBOZQSQRHBUPNU-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-9-5-11-12(8(6-15-17)13(9)16)7-3-1-2-4-10(7)18-11/h5-6,16-17H,1-4H2/b15-6+.
What are the key properties of 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol?
3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol has a molecular weight of 310.15 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol is sourced from PubChem (CID 135490147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).