4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile

C10H7ClINO2 — CID 171025443

IUPAC4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(I)cc1C(=O)CCl
InChIInChI=1S/C10H7ClINO2/c1-15-10-2-6(5-13)8(12)3-7(10)9(14)4-11/h2-3H,4H2,1H3
InChIKeyNVCXNHQXUNDLHU-UHFFFAOYSA-N
MW335.53 g/mol
LogP2.59
Rot. Bonds3

About 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile

4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile (PubChem CID 171025443) has the molecular formula C10H7ClINO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
PubChem CID171025443
Molecular FormulaC10H7ClINO2
Molecular Weight335.53 g/mol
Exact Mass334.92
IUPAC Name4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(I)cc1C(=O)CCl
InChIInChI=1S/C10H7ClINO2/c1-15-10-2-6(5-13)8(12)3-7(10)9(14)4-11/h2-3H,4H2,1H3
InChIKeyNVCXNHQXUNDLHU-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

methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
4-cyano-5-iodo-2-methoxybenzenesulfonyl chloride
CID 118828012
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile (CID 171025443) is 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile is COc1cc(C#N)c(I)cc1C(=O)CCl.
What is the InChIKey of 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile?
The InChIKey is NVCXNHQXUNDLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO2/c1-15-10-2-6(5-13)8(12)3-7(10)9(14)4-11/h2-3H,4H2,1H3.
What are the key properties of 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile?
4-(2-chloroacetyl)-2-iodo-5-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 4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile is sourced from PubChem (CID 171025443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).