4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile

C16H12N2O3 — CID 76985092

IUPAC4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(c2)OCC3=NO)cc1
InChIInChI=1S/C16H12N2O3/c17-8-11-1-3-12(4-2-11)9-20-13-5-6-14-15(18-19)10-21-16(14)7-13/h1-7,19H,9-10H2
InChIKeyIFGAEEYPLMRQDY-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.71
Rot. Bonds3

About 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile

4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile (PubChem CID 76985092) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile
PubChem CID76985092
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(c2)OCC3=NO)cc1
InChIInChI=1S/C16H12N2O3/c17-8-11-1-3-12(4-2-11)9-20-13-5-6-14-15(18-19)10-21-16(14)7-13/h1-7,19H,9-10H2
InChIKeyIFGAEEYPLMRQDY-UHFFFAOYSA-N
XLogP2.71
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile (CID 76985092) is 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2ccc3c(c2)OCC3=NO)cc1.
What is the InChIKey of 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile?
The InChIKey is IFGAEEYPLMRQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-8-11-1-3-12(4-2-11)9-20-13-5-6-14-15(18-19)10-21-16(14)7-13/h1-7,19H,9-10H2.
What are the key properties of 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile?
4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile has a molecular weight of 280.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyimino-1-benzofuran-6-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 76985092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).