1-(4-iodophenyl)-2-nitroethanol

C8H8INO3 — CID 101345465

IUPAC1-(4-iodophenyl)-2-nitroethanol
SMILESO=[N+]([O-])CC(O)c1ccc(I)cc1
InChIInChI=1S/C8H8INO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2
InChIKeyMHSDBFVRTIDNGW-UHFFFAOYSA-N
MW293.06 g/mol
LogP1.60
Rot. Bonds3

About 1-(4-iodophenyl)-2-nitroethanol

1-(4-iodophenyl)-2-nitroethanol (PubChem CID 101345465) has the molecular formula C8H8INO3 and a molecular weight of 293.06 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-nitroethanol.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-nitroethanol
PubChem CID101345465
Molecular FormulaC8H8INO3
Molecular Weight293.06 g/mol
Exact Mass292.95
IUPAC Name1-(4-iodophenyl)-2-nitroethanol
SMILESO=[N+]([O-])CC(O)c1ccc(I)cc1
InChIInChI=1S/C8H8INO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2
InChIKeyMHSDBFVRTIDNGW-UHFFFAOYSA-N
XLogP1.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 51.60
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

1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(1R)-2-nitro-1-pyridin-4-ylethanol
CID 709368
(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
CID 125467031
(1R)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-nitroethanol
CID 11335479
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
(1S)-1-(4-iodophenyl)propane-1,3-diol
CID 71066511
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
3-chloro-1-(4-iodophenyl)propan-1-ol
CID 165357232
1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
CID 69454199
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-nitroethanol?
The IUPAC name of 1-(4-iodophenyl)-2-nitroethanol (CID 101345465) is 1-(4-iodophenyl)-2-nitroethanol.
What is the SMILES notation for 1-(4-iodophenyl)-2-nitroethanol?
The canonical SMILES for 1-(4-iodophenyl)-2-nitroethanol is O=[N+]([O-])CC(O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-nitroethanol?
The InChIKey is MHSDBFVRTIDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO3/c9-7-3-1-6(2-4-7)8(11)5-10(12)13/h1-4,8,11H,5H2.
What are the key properties of 1-(4-iodophenyl)-2-nitroethanol?
1-(4-iodophenyl)-2-nitroethanol has a molecular weight of 293.06 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-nitroethanol is sourced from PubChem (CID 101345465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).