6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one

C10H9NO6 — CID 125495635

IUPAC6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(O)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H9NO6/c1-10(2)16-8-4-6(11(14)15)7(12)3-5(8)9(13)17-10/h3-4,12H,1-2H3
InChIKeyOCMUNQXKJGKAPC-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.59
Rot. Bonds1

About 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one

6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one (PubChem CID 125495635) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one
PubChem CID125495635
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc(O)c([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H9NO6/c1-10(2)16-8-4-6(11(14)15)7(12)3-5(8)9(13)17-10/h3-4,12H,1-2H3
InChIKeyOCMUNQXKJGKAPC-UHFFFAOYSA-N
XLogP1.59
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one (CID 125495635) is 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2cc(O)c([N+](=O)[O-])cc2O1.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one?
The InChIKey is OCMUNQXKJGKAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-10(2)16-8-4-6(11(14)15)7(12)3-5(8)9(13)17-10/h3-4,12H,1-2H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one?
6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one has a molecular weight of 239.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-7-nitro-1,3-benzodioxin-4-one is sourced from PubChem (CID 125495635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).