4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol

C13H11NO6 — CID 66546269

IUPAC4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)cc1Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO6/c15-10-2-1-7(4-11(10)16)3-8-5-12(17)13(18)6-9(8)14(19)20/h1-2,4-6,15-18H,3H2
InChIKeyOAGFHEOKJNXWPZ-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.01
Rot. Bonds3

About 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol

4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol (PubChem CID 66546269) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol
PubChem CID66546269
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)cc1Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H11NO6/c15-10-2-1-7(4-11(10)16)3-8-5-12(17)13(18)6-9(8)14(19)20/h1-2,4-6,15-18H,3H2
InChIKeyOAGFHEOKJNXWPZ-UHFFFAOYSA-N
XLogP2.01
TPSA124.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol (CID 66546269) is 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(O)c(O)cc1Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol?
The InChIKey is OAGFHEOKJNXWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c15-10-2-1-7(4-11(10)16)3-8-5-12(17)13(18)6-9(8)14(19)20/h1-2,4-6,15-18H,3H2.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol?
4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol has a molecular weight of 277.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 66546269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).