2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile

C9H5ClINO2 — CID 171020132

IUPAC2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
SMILESN#Cc1c(O)cc(I)cc1C(=O)CCl
InChIInChI=1S/C9H5ClINO2/c10-3-9(14)6-1-5(11)2-8(13)7(6)4-12/h1-2,13H,3H2
InChIKeyBHOXCTFCDPXTJQ-UHFFFAOYSA-N
MW321.50 g/mol
LogP2.29
Rot. Bonds2

About 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile

2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile (PubChem CID 171020132) has the molecular formula C9H5ClINO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
PubChem CID171020132
Molecular FormulaC9H5ClINO2
Molecular Weight321.50 g/mol
Exact Mass320.91
IUPAC Name2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
SMILESN#Cc1c(O)cc(I)cc1C(=O)CCl
InChIInChI=1S/C9H5ClINO2/c10-3-9(14)6-1-5(11)2-8(13)7(6)4-12/h1-2,13H,3H2
InChIKeyBHOXCTFCDPXTJQ-UHFFFAOYSA-N
XLogP2.29
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile 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-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
2-chloro-1-(2-chloro-3-fluoro-5-iodophenyl)ethanone
CID 171004829
4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
CID 171021898
4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile (CID 171020132) is 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile is N#Cc1c(O)cc(I)cc1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile?
The InChIKey is BHOXCTFCDPXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO2/c10-3-9(14)6-1-5(11)2-8(13)7(6)4-12/h1-2,13H,3H2.
What are the key properties of 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile?
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile has a molecular weight of 321.50 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile is sourced from PubChem (CID 171020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).