2-nitro-1-(4-nitrophenyl)ethanol

C8H8N2O5 — CID 10867584

IUPAC2-nitro-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O5/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8,11H,5H2
InChIKeyIBGLUMJSLYZZRX-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.90
Rot. Bonds4

About 2-nitro-1-(4-nitrophenyl)ethanol

2-nitro-1-(4-nitrophenyl)ethanol (PubChem CID 10867584) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-nitro-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-nitro-1-(4-nitrophenyl)ethanol
PubChem CID10867584
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name2-nitro-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O5/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8,11H,5H2
InChIKeyIBGLUMJSLYZZRX-UHFFFAOYSA-N
XLogP0.90
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-nitro-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-nitro-1-(4-nitrophenyl)ethanol (CID 10867584) is 2-nitro-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-nitro-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-nitro-1-(4-nitrophenyl)ethanol is O=[N+]([O-])CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-1-(4-nitrophenyl)ethanol?
The InChIKey is IBGLUMJSLYZZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8,11H,5H2.
What are the key properties of 2-nitro-1-(4-nitrophenyl)ethanol?
2-nitro-1-(4-nitrophenyl)ethanol has a molecular weight of 212.16 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 10867584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).