3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile

C10H7ClINO2 — CID 171025598

IUPAC3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(I)cc1C(=O)CCl
InChIInChI=1S/C10H7ClINO2/c1-15-10-6(5-13)2-7(12)3-8(10)9(14)4-11/h2-3H,4H2,1H3
InChIKeyZRXXKGSFPKPBHO-UHFFFAOYSA-N
MW335.53 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile

3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile (PubChem CID 171025598) has the molecular formula C10H7ClINO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
PubChem CID171025598
Molecular FormulaC10H7ClINO2
Molecular Weight335.53 g/mol
Exact Mass334.92
IUPAC Name3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(I)cc1C(=O)CCl
InChIInChI=1S/C10H7ClINO2/c1-15-10-6(5-13)2-7(12)3-8(10)9(14)4-11/h2-3H,4H2,1H3
InChIKeyZRXXKGSFPKPBHO-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 52.59
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'}

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Related Compounds

3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
2-chloro-1-(2-chloro-5-iodo-3-methoxyphenyl)ethanone
CID 171003177
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
CID 171018808
3-cyano-2-methoxy-5-methylbenzoyl chloride
CID 171026795
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile (CID 171025598) is 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile is COc1c(C#N)cc(I)cc1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile?
The InChIKey is ZRXXKGSFPKPBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO2/c1-15-10-6(5-13)2-7(12)3-8(10)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile?
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile has a molecular weight of 335.53 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile is sourced from PubChem (CID 171025598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).