1-(3-iodophenyl)-2-isocyanoethanol

C9H8INO — CID 3312810

IUPAC1-(3-iodophenyl)-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1cccc(I)c1
InChIInChI=1S/C9H8INO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5,9,12H,6H2
InChIKeyFTBVOJNWFKQZNP-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-iodophenyl)-2-isocyanoethanol

1-(3-iodophenyl)-2-isocyanoethanol (PubChem CID 3312810) has the molecular formula C9H8INO and a molecular weight of 273.07 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-isocyanoethanol.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-isocyanoethanol
PubChem CID3312810
Molecular FormulaC9H8INO
Molecular Weight273.07 g/mol
Exact Mass272.97
IUPAC Name1-(3-iodophenyl)-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1cccc(I)c1
InChIInChI=1S/C9H8INO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5,9,12H,6H2
InChIKeyFTBVOJNWFKQZNP-UHFFFAOYSA-N
XLogP2.24
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3-iodophenyl)ethanol
CID 18938569
1-(3-iodophenyl)-2-(4-methylphenyl)ethanol
CID 63017729
1-(3-iodophenyl)-2-phenylselanylethanol
CID 139217896
(1R)-2-[benzyl(methyl)amino]-1-(3-iodophenyl)ethanol
CID 92857425
1-(difluoromethyl)-3-iodobenzene
CID 46311736
(2R)-2-amino-2-(3-iodophenyl)ethanol;hydrochloride
CID 133268753
1-(3-iodophenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 115828653
2-(2-bromo-4-fluorophenyl)-1-(3-iodophenyl)ethanol
CID 115786724
1-(3-iodophenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803162
1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200
(4-fluorophenyl)-(3-iodophenyl)methanol
CID 61099687
1-[4-(dimethylamino)phenyl]-2-isocyanoethanol
CID 3911406

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-isocyanoethanol?
The IUPAC name of 1-(3-iodophenyl)-2-isocyanoethanol (CID 3312810) is 1-(3-iodophenyl)-2-isocyanoethanol.
What is the SMILES notation for 1-(3-iodophenyl)-2-isocyanoethanol?
The canonical SMILES for 1-(3-iodophenyl)-2-isocyanoethanol is [C-]#[N+]CC(O)c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-2-isocyanoethanol?
The InChIKey is FTBVOJNWFKQZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5,9,12H,6H2.
What are the key properties of 1-(3-iodophenyl)-2-isocyanoethanol?
1-(3-iodophenyl)-2-isocyanoethanol has a molecular weight of 273.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-2-isocyanoethanol is sourced from PubChem (CID 3312810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).