(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol

C8H6Cl2INO3 — CID 125467031

IUPAC(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C8H6Cl2INO3/c9-5-1-4(11)2-6(10)8(5)7(13)3-12(14)15/h1-2,7,13H,3H2/t7-/m0/s1
InChIKeyQAKLLITZUJSRID-ZETCQYMHSA-N
MW361.95 g/mol
LogP2.91
Rot. Bonds3

About (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol

(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol (PubChem CID 125467031) has the molecular formula C8H6Cl2INO3 and a molecular weight of 361.95 g/mol. Its IUPAC name is (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol.

Molecular Properties

Compound Name(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
PubChem CID125467031
Molecular FormulaC8H6Cl2INO3
Molecular Weight361.95 g/mol
Exact Mass360.88
IUPAC Name(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C8H6Cl2INO3/c9-5-1-4(11)2-6(10)8(5)7(13)3-12(14)15/h1-2,7,13H,3H2/t7-/m0/s1
InChIKeyQAKLLITZUJSRID-ZETCQYMHSA-N
XLogP2.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.95
LogP ≤ 52.91
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-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
CID 144911088
1-(4-iodophenyl)-2-nitroethanol
CID 101345465
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
CID 177215701
(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol
CID 132500635
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
(1R)-2-nitro-1-pyridin-4-ylethanol
CID 709368
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1-(4-iodo-2-nitrophenyl)propan-1-ol
CID 66830956

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol?
The IUPAC name of (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol (CID 125467031) is (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol.
What is the SMILES notation for (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol?
The canonical SMILES for (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol is O=[N+]([O-])C[C@H](O)c1c(Cl)cc(I)cc1Cl.
What is the InChIKey of (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol?
The InChIKey is QAKLLITZUJSRID-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6Cl2INO3/c9-5-1-4(11)2-6(10)8(5)7(13)3-12(14)15/h1-2,7,13H,3H2/t7-/m0/s1.
What are the key properties of (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol?
(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol has a molecular weight of 361.95 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol is sourced from PubChem (CID 125467031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).