3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol

C12H8N2O8 — CID 15883459

IUPAC3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c(-c2c([N+](=O)[O-])ccc(O)c2O)c1
InChIInChI=1S/C12H8N2O8/c15-8-2-1-7(14(21)22)10(12(8)18)6-3-5(13(19)20)4-9(16)11(6)17/h1-4,15-18H
InChIKeyNXQGZGSXDNCNPR-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.99
Rot. Bonds3

About 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol

3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol (PubChem CID 15883459) has the molecular formula C12H8N2O8 and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
PubChem CID15883459
Molecular FormulaC12H8N2O8
Molecular Weight308.20 g/mol
Exact Mass308.03
IUPAC Name3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(O)c(O)c(-c2c([N+](=O)[O-])ccc(O)c2O)c1
InChIInChI=1S/C12H8N2O8/c15-8-2-1-7(14(21)22)10(12(8)18)6-3-5(13(19)20)4-9(16)11(6)17/h1-4,15-18H
InChIKeyNXQGZGSXDNCNPR-UHFFFAOYSA-N
XLogP1.99
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

5-nitrobenzene-1,2,3-triol
CID 19910425
2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol
CID 174463803
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
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
azane;2,4-dinitrophenol;hydrate
CID 174664401
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol?
The IUPAC name of 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol (CID 15883459) is 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol.
What is the SMILES notation for 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol?
The canonical SMILES for 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(O)c(O)c(-c2c([N+](=O)[O-])ccc(O)c2O)c1.
What is the InChIKey of 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol?
The InChIKey is NXQGZGSXDNCNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O8/c15-8-2-1-7(14(21)22)10(12(8)18)6-3-5(13(19)20)4-9(16)11(6)17/h1-4,15-18H.
What are the key properties of 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol?
3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol has a molecular weight of 308.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol is sourced from PubChem (CID 15883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).