3-nitro-3-phenylprop-2-en-1-ol

C9H9NO3 — CID 54473650

IUPAC3-nitro-3-phenylprop-2-en-1-ol
SMILESO=[N+]([O-])C(=CCO)c1ccccc1
InChIInChI=1S/C9H9NO3/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-6,11H,7H2
InChIKeyXKAQUGPZJUHXIZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.30
Rot. Bonds3

About 3-nitro-3-phenylprop-2-en-1-ol

3-nitro-3-phenylprop-2-en-1-ol (PubChem CID 54473650) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-nitro-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name3-nitro-3-phenylprop-2-en-1-ol
PubChem CID54473650
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-nitro-3-phenylprop-2-en-1-ol
SMILESO=[N+]([O-])C(=CCO)c1ccccc1
InChIInChI=1S/C9H9NO3/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-6,11H,7H2
InChIKeyXKAQUGPZJUHXIZ-UHFFFAOYSA-N
XLogP1.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-nitro-3-phenylprop-2-en-1-ol?
The IUPAC name of 3-nitro-3-phenylprop-2-en-1-ol (CID 54473650) is 3-nitro-3-phenylprop-2-en-1-ol.
What is the SMILES notation for 3-nitro-3-phenylprop-2-en-1-ol?
The canonical SMILES for 3-nitro-3-phenylprop-2-en-1-ol is O=[N+]([O-])C(=CCO)c1ccccc1.
What is the InChIKey of 3-nitro-3-phenylprop-2-en-1-ol?
The InChIKey is XKAQUGPZJUHXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-6,11H,7H2.
What are the key properties of 3-nitro-3-phenylprop-2-en-1-ol?
3-nitro-3-phenylprop-2-en-1-ol has a molecular weight of 179.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 54473650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).