1-(2-nitrophenyl)ethane-1,2-diol

C8H9NO4 — CID 555358

IUPAC1-(2-nitrophenyl)ethane-1,2-diol
SMILESO=[N+]([O-])c1ccccc1C(O)CO
InChIInChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2
InChIKeyAYVFQXVSRJXIDT-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.62
Rot. Bonds3

About 1-(2-nitrophenyl)ethane-1,2-diol

1-(2-nitrophenyl)ethane-1,2-diol (PubChem CID 555358) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethane-1,2-diol
PubChem CID555358
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-(2-nitrophenyl)ethane-1,2-diol
SMILESO=[N+]([O-])c1ccccc1C(O)CO
InChIInChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2
InChIKeyAYVFQXVSRJXIDT-UHFFFAOYSA-N
XLogP0.62
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-nitrophenyl)ethane-1,2-diol?
The IUPAC name of 1-(2-nitrophenyl)ethane-1,2-diol (CID 555358) is 1-(2-nitrophenyl)ethane-1,2-diol.
What is the SMILES notation for 1-(2-nitrophenyl)ethane-1,2-diol?
The canonical SMILES for 1-(2-nitrophenyl)ethane-1,2-diol is O=[N+]([O-])c1ccccc1C(O)CO.
What is the InChIKey of 1-(2-nitrophenyl)ethane-1,2-diol?
The InChIKey is AYVFQXVSRJXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2.
What are the key properties of 1-(2-nitrophenyl)ethane-1,2-diol?
1-(2-nitrophenyl)ethane-1,2-diol has a molecular weight of 183.16 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethane-1,2-diol is sourced from PubChem (CID 555358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).