1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one

C11H13NO5 — CID 118152186

IUPAC1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-11(2,3)10(15)6-4-8(13)9(14)5-7(6)12(16)17/h4-5,13-14H,1-3H3
InChIKeyLZWXOKMAQWJNND-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.23
Rot. Bonds2

About 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one

1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one (PubChem CID 118152186) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
PubChem CID118152186
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-11(2,3)10(15)6-4-8(13)9(14)5-7(6)12(16)17/h4-5,13-14H,1-3H3
InChIKeyLZWXOKMAQWJNND-UHFFFAOYSA-N
XLogP2.23
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
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': '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 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one (CID 118152186) is 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is LZWXOKMAQWJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-11(2,3)10(15)6-4-8(13)9(14)5-7(6)12(16)17/h4-5,13-14H,1-3H3.
What are the key properties of 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one?
1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 239.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroxy-2-nitrophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118152186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).