4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol

C16H15NO4 — CID 135981702

IUPAC4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol
SMILESCCc1cc(/C=N/c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C16H15NO4/c1-2-10-5-11(14(19)7-13(10)18)8-17-12-3-4-15-16(6-12)21-9-20-15/h3-8,18-19H,2,9H2,1H3/b17-8+
InChIKeyVEGHCLVTJGJUNQ-CAOOACKPSA-N
MW285.30 g/mol
LogP3.14
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol

4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol (PubChem CID 135981702) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol
PubChem CID135981702
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol
SMILESCCc1cc(/C=N/c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C16H15NO4/c1-2-10-5-11(14(19)7-13(10)18)8-17-12-3-4-15-16(6-12)21-9-20-15/h3-8,18-19H,2,9H2,1H3/b17-8+
InChIKeyVEGHCLVTJGJUNQ-CAOOACKPSA-N
XLogP3.14
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol (CID 135981702) is 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol is CCc1cc(/C=N/c2ccc3c(c2)OCO3)c(O)cc1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol?
The InChIKey is VEGHCLVTJGJUNQ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-10-5-11(14(19)7-13(10)18)8-17-12-3-4-15-16(6-12)21-9-20-15/h3-8,18-19H,2,9H2,1H3/b17-8+.
What are the key properties of 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol?
4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol has a molecular weight of 285.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yliminomethyl)-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 135981702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).