(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol

C10H10INO3 — CID 125476357

IUPAC(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C/C=C/I)cc1
InChIInChI=1S/C10H10INO3/c11-7-1-2-10(13)8-3-5-9(6-4-8)12(14)15/h1,3-7,10,13H,2H2/b7-1+/t10-/m0/s1
InChIKeyRGTJJCOGYFFOSU-RKLHAHJXSA-N
MW319.10 g/mol
LogP2.97
Rot. Bonds4

About (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol

(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol (PubChem CID 125476357) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
PubChem CID125476357
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Name(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C/C=C/I)cc1
InChIInChI=1S/C10H10INO3/c11-7-1-2-10(13)8-3-5-9(6-4-8)12(14)15/h1,3-7,10,13H,2H2/b7-1+/t10-/m0/s1
InChIKeyRGTJJCOGYFFOSU-RKLHAHJXSA-N
XLogP2.97
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
bis(4-nitrophenyl)methanol
CID 12768612
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
CID 56839902
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909

Frequently Asked Questions

What is the IUPAC name of (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol?
The IUPAC name of (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol (CID 125476357) is (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol is O=[N+]([O-])c1ccc([C@@H](O)C/C=C/I)cc1.
What is the InChIKey of (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol?
The InChIKey is RGTJJCOGYFFOSU-RKLHAHJXSA-N. The full InChI is InChI=1S/C10H10INO3/c11-7-1-2-10(13)8-3-5-9(6-4-8)12(14)15/h1,3-7,10,13H,2H2/b7-1+/t10-/m0/s1.
What are the key properties of (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol?
(E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol has a molecular weight of 319.10 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-4-iodo-1-(4-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 125476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).