1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene

C7H4Cl2INO2 — CID 171006891

IUPAC1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(CCl)cc1I
InChIInChI=1S/C7H4Cl2INO2/c8-3-4-1-6(10)7(11(12)13)2-5(4)9/h1-2H,3H2
InChIKeyHURXBJMGIVBNQG-UHFFFAOYSA-N
MW331.92 g/mol
LogP3.59
Rot. Bonds2

About 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene

1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene (PubChem CID 171006891) has the molecular formula C7H4Cl2INO2 and a molecular weight of 331.92 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
PubChem CID171006891
Molecular FormulaC7H4Cl2INO2
Molecular Weight331.92 g/mol
Exact Mass330.87
IUPAC Name1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(CCl)cc1I
InChIInChI=1S/C7H4Cl2INO2/c8-3-4-1-6(10)7(11(12)13)2-5(4)9/h1-2H,3H2
InChIKeyHURXBJMGIVBNQG-UHFFFAOYSA-N
XLogP3.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.92
LogP ≤ 53.59
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

(2-chloro-5-iodo-4-nitrophenyl)methanamine
CID 171020858
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
(2-chloro-4-iodo-5-nitrophenyl)methanamine
CID 171020643
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
2-chloro-5-iodo-4-nitrobenzamide
CID 171004893
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
2-chloro-4-iodo-5-nitrobenzamide
CID 171004738
2-chloro-5-iodo-4-nitropyridine
CID 131211540
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
3-(chloromethyl)-2-(difluoromethyl)-6-iodo-5-nitropyridine
CID 130086601

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene (CID 171006891) is 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(CCl)cc1I.
What is the InChIKey of 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene?
The InChIKey is HURXBJMGIVBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2INO2/c8-3-4-1-6(10)7(11(12)13)2-5(4)9/h1-2H,3H2.
What are the key properties of 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene?
1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene has a molecular weight of 331.92 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene is sourced from PubChem (CID 171006891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).