(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol

C11H13NO3 — CID 46895526

IUPAC(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol
SMILESC[C@H]([C@H](O)/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-9(12(14)15)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11-/m1/s1
InChIKeyPWCZQICIWIIEAV-FQZVFUSHSA-N
MW207.23 g/mol
LogP1.73
Rot. Bonds4

About (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol

(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol (PubChem CID 46895526) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol
PubChem CID46895526
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol
SMILESC[C@H]([C@H](O)/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-9(12(14)15)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11-/m1/s1
InChIKeyPWCZQICIWIIEAV-FQZVFUSHSA-N
XLogP1.73
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.73
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 (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol?
The IUPAC name of (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol (CID 46895526) is (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol.
What is the SMILES notation for (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol?
The canonical SMILES for (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol is C[C@H]([C@H](O)/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol?
The InChIKey is PWCZQICIWIIEAV-FQZVFUSHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-9(12(14)15)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,1H3/b8-7+/t9-,11-/m1/s1.
What are the key properties of (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol?
(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol has a molecular weight of 207.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol is sourced from PubChem (CID 46895526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).