1-nitro-1-phenylethanol

C8H9NO3 — CID 15940161

IUPAC1-nitro-1-phenylethanol
SMILESCC(O)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-8(10,9(11)12)7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyFXYHSMPIVUZFLS-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.13
Rot. Bonds2

About 1-nitro-1-phenylethanol

1-nitro-1-phenylethanol (PubChem CID 15940161) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-nitro-1-phenylethanol.

Molecular Properties

Compound Name1-nitro-1-phenylethanol
PubChem CID15940161
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1-nitro-1-phenylethanol
SMILESCC(O)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO3/c1-8(10,9(11)12)7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyFXYHSMPIVUZFLS-UHFFFAOYSA-N
XLogP1.13
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-nitro-1-phenylethanol?
The IUPAC name of 1-nitro-1-phenylethanol (CID 15940161) is 1-nitro-1-phenylethanol.
What is the SMILES notation for 1-nitro-1-phenylethanol?
The canonical SMILES for 1-nitro-1-phenylethanol is CC(O)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-1-phenylethanol?
The InChIKey is FXYHSMPIVUZFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-8(10,9(11)12)7-5-3-2-4-6-7/h2-6,10H,1H3.
What are the key properties of 1-nitro-1-phenylethanol?
1-nitro-1-phenylethanol has a molecular weight of 167.16 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1-phenylethanol is sourced from PubChem (CID 15940161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).