5-nitrobenzene-1,2,3-triol

C6H5NO5 — CID 19910425

IUPAC5-nitrobenzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc(O)c(O)c(O)c1
InChIInChI=1S/C6H5NO5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H
InChIKeyBRDMJOGAJXYGDI-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.71
Rot. Bonds1

About 5-nitrobenzene-1,2,3-triol

5-nitrobenzene-1,2,3-triol (PubChem CID 19910425) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-nitrobenzene-1,2,3-triol.

Molecular Properties

Compound Name5-nitrobenzene-1,2,3-triol
PubChem CID19910425
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name5-nitrobenzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc(O)c(O)c(O)c1
InChIInChI=1S/C6H5NO5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H
InChIKeyBRDMJOGAJXYGDI-UHFFFAOYSA-N
XLogP0.71
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.71
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
CID 59594855
2,5-dinitrobenzene-1,3-diol
CID 89183388
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
tris(3,5-dinitrophenol);samarium
CID 10818480
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
CID 15883459

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,2,3-triol?
The IUPAC name of 5-nitrobenzene-1,2,3-triol (CID 19910425) is 5-nitrobenzene-1,2,3-triol.
What is the SMILES notation for 5-nitrobenzene-1,2,3-triol?
The canonical SMILES for 5-nitrobenzene-1,2,3-triol is O=[N+]([O-])c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-nitrobenzene-1,2,3-triol?
The InChIKey is BRDMJOGAJXYGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H.
What are the key properties of 5-nitrobenzene-1,2,3-triol?
5-nitrobenzene-1,2,3-triol has a molecular weight of 171.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,2,3-triol is sourced from PubChem (CID 19910425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).