1-(1-iodoethyl)-4-nitrobenzene

C8H8INO2 — CID 16663559

IUPAC1-(1-iodoethyl)-4-nitrobenzene
SMILESCC(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8INO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
InChIKeyUAGNRUINZXPRBT-UHFFFAOYSA-N
MW277.06 g/mol
LogP3.09
Rot. Bonds2

About 1-(1-iodoethyl)-4-nitrobenzene

1-(1-iodoethyl)-4-nitrobenzene (PubChem CID 16663559) has the molecular formula C8H8INO2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 1-(1-iodoethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1-iodoethyl)-4-nitrobenzene
PubChem CID16663559
Molecular FormulaC8H8INO2
Molecular Weight277.06 g/mol
Exact Mass276.96
IUPAC Name1-(1-iodoethyl)-4-nitrobenzene
SMILESCC(I)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8INO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
InChIKeyUAGNRUINZXPRBT-UHFFFAOYSA-N
XLogP3.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 53.09
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'}

Analyze 1-(1-iodoethyl)-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethyl)-4-nitrobenzene?
The IUPAC name of 1-(1-iodoethyl)-4-nitrobenzene (CID 16663559) is 1-(1-iodoethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1-iodoethyl)-4-nitrobenzene?
The canonical SMILES for 1-(1-iodoethyl)-4-nitrobenzene is CC(I)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-iodoethyl)-4-nitrobenzene?
The InChIKey is UAGNRUINZXPRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3.
What are the key properties of 1-(1-iodoethyl)-4-nitrobenzene?
1-(1-iodoethyl)-4-nitrobenzene has a molecular weight of 277.06 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodoethyl)-4-nitrobenzene is sourced from PubChem (CID 16663559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).