1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one

C16H19NO4 — CID 144887349

IUPAC1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one
SMILESC/N=C1\CC2(c3c(C)ccc(O)c3O)CC(=O)CCC12O
InChIInChI=1S/C16H19NO4/c1-9-3-4-11(19)14(20)13(9)15-7-10(18)5-6-16(15,21)12(8-15)17-2/h3-4,19-21H,5-8H2,1-2H3/b17-12+
InChIKeyXRVSIUWMMGWMHP-SFQUDFHCSA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds1

About 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one

1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one (PubChem CID 144887349) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one.

Molecular Properties

Compound Name1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one
PubChem CID144887349
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one
SMILESC/N=C1\CC2(c3c(C)ccc(O)c3O)CC(=O)CCC12O
InChIInChI=1S/C16H19NO4/c1-9-3-4-11(19)14(20)13(9)15-7-10(18)5-6-16(15,21)12(8-15)17-2/h3-4,19-21H,5-8H2,1-2H3/b17-12+
InChIKeyXRVSIUWMMGWMHP-SFQUDFHCSA-N
XLogP1.60
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one?
The IUPAC name of 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one (CID 144887349) is 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one.
What is the SMILES notation for 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one?
The canonical SMILES for 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one is C/N=C1\CC2(c3c(C)ccc(O)c3O)CC(=O)CCC12O.
What is the InChIKey of 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one?
The InChIKey is XRVSIUWMMGWMHP-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-3-4-11(19)14(20)13(9)15-7-10(18)5-6-16(15,21)12(8-15)17-2/h3-4,19-21H,5-8H2,1-2H3/b17-12+.
What are the key properties of 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one?
1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one has a molecular weight of 289.33 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one is sourced from PubChem (CID 144887349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).