2-(1-hydroxy-2-nitroethyl)phenol

C8H9NO4 — CID 86706824

IUPAC2-(1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])CC(O)c1ccccc1O
InChIInChI=1S/C8H9NO4/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8,10-11H,5H2
InChIKeyWFVCTXGZTMOWDN-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.70
Rot. Bonds3

About 2-(1-hydroxy-2-nitroethyl)phenol

2-(1-hydroxy-2-nitroethyl)phenol (PubChem CID 86706824) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(1-hydroxy-2-nitroethyl)phenol.

Molecular Properties

Compound Name2-(1-hydroxy-2-nitroethyl)phenol
PubChem CID86706824
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(1-hydroxy-2-nitroethyl)phenol
SMILESO=[N+]([O-])CC(O)c1ccccc1O
InChIInChI=1S/C8H9NO4/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8,10-11H,5H2
InChIKeyWFVCTXGZTMOWDN-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
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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Related Compounds

2-(4-Nitro-3-phenyl-4,5-dihydro-5-isoxazolyl)phenol
CID 2830785
alpha-(Nitromethyl)benzenemethanol
CID 226830
3-(4-Hydroxyphenyl)prop-1,2-diyl dinitrate
CID 44410832
1-Nitro-2-(4-hydroxyphenyl)ethane
CID 3082465
3-(2-Nitroethyl)phenol
CID 50904892
ortho-Hydroxymethylephedrine
CID 4447749
2-Octopamine
CID 122286
Dinitrooctylphenol
CID 3017387
2-(2-Amino-1-hydroxypropyl)phenol--hydrogen chloride (1/1)
CID 48892
2-(2-Nitroethyl)phenol
CID 13357009
Dinitrobutyl phenol
CID 54400588
1-(2-Methoxyphenyl)-2-nitropropan-1-ol
CID 74344453

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-nitroethyl)phenol?
The IUPAC name of 2-(1-hydroxy-2-nitroethyl)phenol (CID 86706824) is 2-(1-hydroxy-2-nitroethyl)phenol.
What is the SMILES notation for 2-(1-hydroxy-2-nitroethyl)phenol?
The canonical SMILES for 2-(1-hydroxy-2-nitroethyl)phenol is O=[N+]([O-])CC(O)c1ccccc1O.
What is the InChIKey of 2-(1-hydroxy-2-nitroethyl)phenol?
The InChIKey is WFVCTXGZTMOWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8,10-11H,5H2.
What are the key properties of 2-(1-hydroxy-2-nitroethyl)phenol?
2-(1-hydroxy-2-nitroethyl)phenol has a molecular weight of 183.16 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-nitroethyl)phenol is sourced from PubChem (CID 86706824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).