(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol

C11H13NO3 — CID 125476484

IUPAC(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol
SMILESCCc1ccc(/C=C(\CO)[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7,13H,2,8H2,1H3/b11-7+
InChIKeyVLYVFEQOYVPMLO-YRNVUSSQSA-N
MW207.23 g/mol
LogP1.86
Rot. Bonds4

About (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol

(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol (PubChem CID 125476484) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol
PubChem CID125476484
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol
SMILESCCc1ccc(/C=C(\CO)[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO3/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7,13H,2,8H2,1H3/b11-7+
InChIKeyVLYVFEQOYVPMLO-YRNVUSSQSA-N
XLogP1.86
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 ≤ 51.86
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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Related Compounds

(E,2S)-1-nitro-4-phenylbut-3-en-2-ol
CID 16043427
(E)-1-nitro-4-phenylbut-3-en-2-ol
CID 11480969
(E)-2-nitro-3-phenylprop-2-en-1-ol
CID 18539692
(Z)-2-nitro-3-phenylprop-2-en-1-ol
CID 69120770
(r,e)-1-Nitro-4-phenylbut-3-en-2-ol
CID 11367546
(E,3R,4R)-4-nitro-1-phenylpent-1-en-3-ol
CID 46895526
(E)-3-(4-methylphenyl)-2-nitroprop-2-en-1-ol
CID 101582208
(E)-3-(2-methylphenyl)-2-nitroprop-2-en-1-ol
CID 101809024
(2S,3E,5E)-1-nitro-6-phenylhexa-3,5-dien-2-ol
CID 102226426
(E)-2-nitro-3-(4-propan-2-ylphenyl)prop-2-en-1-ol
CID 125476407
(E)-3-(4-fluorophenyl)-2-nitroprop-2-en-1-ol
CID 11194940
3-(4-Fluorophenyl)-2-nitroprop-2-en-1-ol
CID 71423023

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol?
The IUPAC name of (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol (CID 125476484) is (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol?
The canonical SMILES for (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol is CCc1ccc(/C=C(\CO)[N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol?
The InChIKey is VLYVFEQOYVPMLO-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7,13H,2,8H2,1H3/b11-7+.
What are the key properties of (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol?
(E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol has a molecular weight of 207.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethylphenyl)-2-nitroprop-2-en-1-ol is sourced from PubChem (CID 125476484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).