3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol

C16H10N4O8 — CID 135936862

IUPAC3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol
SMILESO=Nc1[nH]c(O)c(-c2ccc(O)c([N+](=O)[O-])c2)c1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,17,21-23H
InChIKeyJOXALXLPZGEBOM-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.68
Rot. Bonds5

About 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol

3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol (PubChem CID 135936862) has the molecular formula C16H10N4O8 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol.

Molecular Properties

Compound Name3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol
PubChem CID135936862
Molecular FormulaC16H10N4O8
Molecular Weight386.28 g/mol
Exact Mass386.05
IUPAC Name3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol
SMILESO=Nc1[nH]c(O)c(-c2ccc(O)c([N+](=O)[O-])c2)c1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,17,21-23H
InChIKeyJOXALXLPZGEBOM-UHFFFAOYSA-N
XLogP3.68
TPSA192.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol?
The IUPAC name of 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol (CID 135936862) is 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol.
What is the SMILES notation for 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol?
The canonical SMILES for 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol is O=Nc1[nH]c(O)c(-c2ccc(O)c([N+](=O)[O-])c2)c1-c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol?
The InChIKey is JOXALXLPZGEBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,17,21-23H.
What are the key properties of 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol?
3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol has a molecular weight of 386.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol is sourced from PubChem (CID 135936862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).