3-(chloromethyl)-2-iodo-5-nitrobenzonitrile

C8H4ClIN2O2 — CID 171019663

IUPAC3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(CCl)c1I
InChIInChI=1S/C8H4ClIN2O2/c9-3-5-1-7(12(13)14)2-6(4-11)8(5)10/h1-2H,3H2
InChIKeyLLAADEXEBCOVLV-UHFFFAOYSA-N
MW322.49 g/mol
LogP2.81
Rot. Bonds2

About 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile

3-(chloromethyl)-2-iodo-5-nitrobenzonitrile (PubChem CID 171019663) has the molecular formula C8H4ClIN2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
PubChem CID171019663
Molecular FormulaC8H4ClIN2O2
Molecular Weight322.49 g/mol
Exact Mass321.90
IUPAC Name3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(CCl)c1I
InChIInChI=1S/C8H4ClIN2O2/c9-3-5-1-7(12(13)14)2-6(4-11)8(5)10/h1-2H,3H2
InChIKeyLLAADEXEBCOVLV-UHFFFAOYSA-N
XLogP2.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile 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

2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
CID 171020083
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
CID 171019058
3,5-dinitrobenzonitrile
CID 20062
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
CID 168550494
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
2-cyano-4-nitrophenolate
CID 15373227

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile?
The IUPAC name of 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile (CID 171019663) is 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile?
The canonical SMILES for 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc(CCl)c1I.
What is the InChIKey of 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile?
The InChIKey is LLAADEXEBCOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClIN2O2/c9-3-5-1-7(12(13)14)2-6(4-11)8(5)10/h1-2H,3H2.
What are the key properties of 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile?
3-(chloromethyl)-2-iodo-5-nitrobenzonitrile has a molecular weight of 322.49 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 171019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).