4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid

C12H15NO4 — CID 936952

IUPAC4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C12H15NO4/c1-6-9-7(13-16)4-12(2,3)5-8(9)17-10(6)11(14)15/h16H,4-5H2,1-3H3,(H,14,15)
InChIKeyPAZUVWJISNOXFV-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.44
Rot. Bonds1

About 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid

4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 936952) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID936952
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C12H15NO4/c1-6-9-7(13-16)4-12(2,3)5-8(9)17-10(6)11(14)15/h16H,4-5H2,1-3H3,(H,14,15)
InChIKeyPAZUVWJISNOXFV-UHFFFAOYSA-N
XLogP2.44
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.44
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 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid (CID 936952) is 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(=NO)CC(C)(C)C2.
What is the InChIKey of 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is PAZUVWJISNOXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-9-7(13-16)4-12(2,3)5-8(9)17-10(6)11(14)15/h16H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).