3-cyano-4-iodo-2-nitrobenzoyl chloride

C8H2ClIN2O3 — CID 171025843

IUPAC3-cyano-4-iodo-2-nitrobenzoyl chloride
SMILESN#Cc1c(I)ccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClIN2O3/c9-8(13)4-1-2-6(10)5(3-11)7(4)12(14)15/h1-2H
InChIKeyLKWAPIKSGLGTEH-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.45
Rot. Bonds2

About 3-cyano-4-iodo-2-nitrobenzoyl chloride

3-cyano-4-iodo-2-nitrobenzoyl chloride (PubChem CID 171025843) has the molecular formula C8H2ClIN2O3 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-cyano-4-iodo-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-cyano-4-iodo-2-nitrobenzoyl chloride
PubChem CID171025843
Molecular FormulaC8H2ClIN2O3
Molecular Weight336.47 g/mol
Exact Mass335.88
IUPAC Name3-cyano-4-iodo-2-nitrobenzoyl chloride
SMILESN#Cc1c(I)ccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClIN2O3/c9-8(13)4-1-2-6(10)5(3-11)7(4)12(14)15/h1-2H
InChIKeyLKWAPIKSGLGTEH-UHFFFAOYSA-N
XLogP2.45
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-cyano-4-iodo-2-nitrobenzoyl chloride 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

3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
2-fluoro-4-iodo-3-nitrobenzoyl chloride
CID 171013171
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
6-cyano-3-iodo-2-nitrobenzamide
CID 171025880
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-iodo-2-nitrobenzoyl chloride?
The IUPAC name of 3-cyano-4-iodo-2-nitrobenzoyl chloride (CID 171025843) is 3-cyano-4-iodo-2-nitrobenzoyl chloride.
What is the SMILES notation for 3-cyano-4-iodo-2-nitrobenzoyl chloride?
The canonical SMILES for 3-cyano-4-iodo-2-nitrobenzoyl chloride is N#Cc1c(I)ccc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-cyano-4-iodo-2-nitrobenzoyl chloride?
The InChIKey is LKWAPIKSGLGTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClIN2O3/c9-8(13)4-1-2-6(10)5(3-11)7(4)12(14)15/h1-2H.
What are the key properties of 3-cyano-4-iodo-2-nitrobenzoyl chloride?
3-cyano-4-iodo-2-nitrobenzoyl chloride has a molecular weight of 336.47 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-iodo-2-nitrobenzoyl chloride is sourced from PubChem (CID 171025843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).