1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene

C14H11ClINO2 — CID 55224253

IUPAC1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2cccc(I)c2)cc1
InChIInChI=1S/C14H11ClINO2/c15-14(11-2-1-3-12(16)9-11)8-10-4-6-13(7-5-10)17(18)19/h1-7,9,14H,8H2
InChIKeyFJKVOQUHNQLTDL-UHFFFAOYSA-N
MW387.60 g/mol
LogP4.72
Rot. Bonds4

About 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene

1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene (PubChem CID 55224253) has the molecular formula C14H11ClINO2 and a molecular weight of 387.60 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
PubChem CID55224253
Molecular FormulaC14H11ClINO2
Molecular Weight387.60 g/mol
Exact Mass386.95
IUPAC Name1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2cccc(I)c2)cc1
InChIInChI=1S/C14H11ClINO2/c15-14(11-2-1-3-12(16)9-11)8-10-4-6-13(7-5-10)17(18)19/h1-7,9,14H,8H2
InChIKeyFJKVOQUHNQLTDL-UHFFFAOYSA-N
XLogP4.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 54.72
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-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,3,5-trimethylbenzene
CID 63542458
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
2-(3-chlorophenyl)-3-(4-nitrophenyl)propan-1-amine
CID 82140004
1-(3-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064647
2-[1-chloro-2-(4-nitrophenyl)ethyl]-1,4-difluorobenzene
CID 63016833
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-chloro-5-[1-chloro-2-(4-nitrophenyl)ethyl]thiophene
CID 55149737
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene?
The IUPAC name of 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene (CID 55224253) is 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene.
What is the SMILES notation for 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene?
The canonical SMILES for 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene is O=[N+]([O-])c1ccc(CC(Cl)c2cccc(I)c2)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene?
The InChIKey is FJKVOQUHNQLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClINO2/c15-14(11-2-1-3-12(16)9-11)8-10-4-6-13(7-5-10)17(18)19/h1-7,9,14H,8H2.
What are the key properties of 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene?
1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene has a molecular weight of 387.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-nitrophenyl)ethyl]-3-iodobenzene is sourced from PubChem (CID 55224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).