1-(2-iodoethyl)-3-nitrobenzene

C8H8INO2 — CID 53237888

IUPAC1-(2-iodoethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCI)c1
InChIInChI=1S/C8H8INO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5H2
InChIKeyLHPBYVOGXUOVCX-UHFFFAOYSA-N
MW277.06 g/mol
LogP2.57
Rot. Bonds3

About 1-(2-iodoethyl)-3-nitrobenzene

1-(2-iodoethyl)-3-nitrobenzene (PubChem CID 53237888) has the molecular formula C8H8INO2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 1-(2-iodoethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-iodoethyl)-3-nitrobenzene
PubChem CID53237888
Molecular FormulaC8H8INO2
Molecular Weight277.06 g/mol
Exact Mass276.96
IUPAC Name1-(2-iodoethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCI)c1
InChIInChI=1S/C8H8INO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5H2
InChIKeyLHPBYVOGXUOVCX-UHFFFAOYSA-N
XLogP2.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
CID 157363920
CID 157363920
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
4-[3-(3-nitrophenyl)propyl]pyridine;hydroiodide
CID 174146036
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-(4-nitrophenyl)acetaldehyde;2-(3-nitrophenyl)ethanol
CID 158123582
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
1-(isocyanomethyl)-3-nitrobenzene
CID 2760181
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoethyl)-3-nitrobenzene?
The IUPAC name of 1-(2-iodoethyl)-3-nitrobenzene (CID 53237888) is 1-(2-iodoethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2-iodoethyl)-3-nitrobenzene?
The canonical SMILES for 1-(2-iodoethyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(CCI)c1.
What is the InChIKey of 1-(2-iodoethyl)-3-nitrobenzene?
The InChIKey is LHPBYVOGXUOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5H2.
What are the key properties of 1-(2-iodoethyl)-3-nitrobenzene?
1-(2-iodoethyl)-3-nitrobenzene has a molecular weight of 277.06 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethyl)-3-nitrobenzene is sourced from PubChem (CID 53237888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).