2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione

C18H15N3O8 — CID 159395188

IUPAC2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(O)cc1.O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7NO3.C8H8N2O5/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15/h1-6,12H;1-2,5,11H,3-4H2
InChIKeyLMPSLJFEWNDHJP-UHFFFAOYSA-N
MW401.33 g/mol
LogP1.86
Rot. Bonds5

About 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione

2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione (PubChem CID 159395188) has the molecular formula C18H15N3O8 and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione
PubChem CID159395188
Molecular FormulaC18H15N3O8
Molecular Weight401.33 g/mol
Exact Mass401.09
IUPAC Name2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(O)cc1.O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7NO3.C8H8N2O5/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15/h1-6,12H;1-2,5,11H,3-4H2
InChIKeyLMPSLJFEWNDHJP-UHFFFAOYSA-N
XLogP1.86
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
azane;2-(2-hydroxyethyl)-5-nitrophenol
CID 19911095
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1-[4-[(4-nitrophenyl)diazenyl]phenyl]pyrrole-2,5-dione
CID 101057085
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione
CID 70397403
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione (CID 159395188) is 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(O)cc1.O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione?
The InChIKey is LMPSLJFEWNDHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C8H8N2O5/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15/h1-6,12H;1-2,5,11H,3-4H2.
What are the key properties of 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione?
2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione has a molecular weight of 401.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 159395188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).