2-(chloromethyl)-6-iodo-4-nitrobenzonitrile

C8H4ClIN2O2 — CID 171020083

IUPAC2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
SMILESN#Cc1c(I)cc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C8H4ClIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2
InChIKeyNTMHBHNGFUWTNB-UHFFFAOYSA-N
MW322.49 g/mol
LogP2.81
Rot. Bonds2

About 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile

2-(chloromethyl)-6-iodo-4-nitrobenzonitrile (PubChem CID 171020083) has the molecular formula C8H4ClIN2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
PubChem CID171020083
Molecular FormulaC8H4ClIN2O2
Molecular Weight322.49 g/mol
Exact Mass321.90
IUPAC Name2-(chloromethyl)-6-iodo-4-nitrobenzonitrile
SMILESN#Cc1c(I)cc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C8H4ClIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2
InChIKeyNTMHBHNGFUWTNB-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'}

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Related Compounds

2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
CID 171019058
3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
CID 171019663
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
CID 171018685
2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]propanedinitrile
CID 168550494
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
4-cyano-3-ethyl-5-iodobenzenesulfonyl chloride
CID 118850460
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
(2-bromo-3-iodo-5-nitrophenyl)methanamine
CID 171018681
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile?
The IUPAC name of 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile (CID 171020083) is 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile.
What is the SMILES notation for 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile?
The canonical SMILES for 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile is N#Cc1c(I)cc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile?
The InChIKey is NTMHBHNGFUWTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile?
2-(chloromethyl)-6-iodo-4-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 2-(chloromethyl)-6-iodo-4-nitrobenzonitrile is sourced from PubChem (CID 171020083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).