2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile

C10H7ClINO2 — CID 171025544

IUPAC2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(=O)CCl)c1I
InChIInChI=1S/C10H7ClINO2/c1-15-8-3-2-6(5-13)9(10(8)12)7(14)4-11/h2-3H,4H2,1H3
InChIKeyRPSHQYMKGLIVOA-UHFFFAOYSA-N
MW335.53 g/mol
LogP2.59
Rot. Bonds3

About 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile

2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile (PubChem CID 171025544) has the molecular formula C10H7ClINO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
PubChem CID171025544
Molecular FormulaC10H7ClINO2
Molecular Weight335.53 g/mol
Exact Mass334.92
IUPAC Name2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(=O)CCl)c1I
InChIInChI=1S/C10H7ClINO2/c1-15-8-3-2-6(5-13)9(10(8)12)7(14)4-11/h2-3H,4H2,1H3
InChIKeyRPSHQYMKGLIVOA-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

6-cyano-2-iodo-3-methoxybenzamide
CID 171025340
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
2-(2-bromoacetyl)-3-hydroxy-4-methoxybenzonitrile
CID 171021108
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
2-methoxy-5-propanoylbenzonitrile
CID 39238144

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile (CID 171025544) is 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile is COc1ccc(C#N)c(C(=O)CCl)c1I.
What is the InChIKey of 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile?
The InChIKey is RPSHQYMKGLIVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO2/c1-15-8-3-2-6(5-13)9(10(8)12)7(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile?
2-(2-chloroacetyl)-3-iodo-4-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 2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile is sourced from PubChem (CID 171025544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).