2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile

C9H5ClINO2 — CID 171019496

IUPAC2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(O)c1C(=O)CCl
InChIInChI=1S/C9H5ClINO2/c10-3-8(14)9-5(4-12)6(11)1-2-7(9)13/h1-2,13H,3H2
InChIKeyQHNOVGMYGNORQR-UHFFFAOYSA-N
MW321.50 g/mol
LogP2.29
Rot. Bonds2

About 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile

2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile (PubChem CID 171019496) has the molecular formula C9H5ClINO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
PubChem CID171019496
Molecular FormulaC9H5ClINO2
Molecular Weight321.50 g/mol
Exact Mass320.91
IUPAC Name2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(O)c1C(=O)CCl
InChIInChI=1S/C9H5ClINO2/c10-3-8(14)9-5(4-12)6(11)1-2-7(9)13/h1-2,13H,3H2
InChIKeyQHNOVGMYGNORQR-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'}

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Related Compounds

2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
2-chloro-1-(2,6-difluoro-3-iodophenyl)ethanone
CID 131349757
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
6-bromo-2-cyano-3-iodobenzoic acid
CID 131090847
4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
CID 171021898
4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile (CID 171019496) is 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile is N#Cc1c(I)ccc(O)c1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile?
The InChIKey is QHNOVGMYGNORQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO2/c10-3-8(14)9-5(4-12)6(11)1-2-7(9)13/h1-2,13H,3H2.
What are the key properties of 2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile?
2-(2-chloroacetyl)-3-hydroxy-6-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)-3-hydroxy-6-iodobenzonitrile is sourced from PubChem (CID 171019496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).