3-cyano-2-iodo-5-methoxybenzoyl chloride

C9H5ClINO2 — CID 171025594

IUPAC3-cyano-2-iodo-5-methoxybenzoyl chloride
SMILESCOc1cc(C#N)c(I)c(C(=O)Cl)c1
InChIInChI=1S/C9H5ClINO2/c1-14-6-2-5(4-12)8(11)7(3-6)9(10)13/h2-3H,1H3
InChIKeyLNAPQIMBOKWHPZ-UHFFFAOYSA-N
MW321.50 g/mol
LogP2.55
Rot. Bonds2

About 3-cyano-2-iodo-5-methoxybenzoyl chloride

3-cyano-2-iodo-5-methoxybenzoyl chloride (PubChem CID 171025594) has the molecular formula C9H5ClINO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is 3-cyano-2-iodo-5-methoxybenzoyl chloride.

Molecular Properties

Compound Name3-cyano-2-iodo-5-methoxybenzoyl chloride
PubChem CID171025594
Molecular FormulaC9H5ClINO2
Molecular Weight321.50 g/mol
Exact Mass320.91
IUPAC Name3-cyano-2-iodo-5-methoxybenzoyl chloride
SMILESCOc1cc(C#N)c(I)c(C(=O)Cl)c1
InChIInChI=1S/C9H5ClINO2/c1-14-6-2-5(4-12)8(11)7(3-6)9(10)13/h2-3H,1H3
InChIKeyLNAPQIMBOKWHPZ-UHFFFAOYSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-cyano-2-formyl-5-methoxybenzamide
CID 171013166
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
3-cyano-2-methoxy-5-methylbenzoyl chloride
CID 171026795
4-cyano-3-methoxybenzoyl chloride
CID 45081742
4-cyano-3-fluoro-2-iodobenzoyl chloride
CID 171022102
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
2-chloro-5-methoxy-3-methylbenzoyl chloride
CID 171008342
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-iodo-5-methoxybenzoyl chloride?
The IUPAC name of 3-cyano-2-iodo-5-methoxybenzoyl chloride (CID 171025594) is 3-cyano-2-iodo-5-methoxybenzoyl chloride.
What is the SMILES notation for 3-cyano-2-iodo-5-methoxybenzoyl chloride?
The canonical SMILES for 3-cyano-2-iodo-5-methoxybenzoyl chloride is COc1cc(C#N)c(I)c(C(=O)Cl)c1.
What is the InChIKey of 3-cyano-2-iodo-5-methoxybenzoyl chloride?
The InChIKey is LNAPQIMBOKWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO2/c1-14-6-2-5(4-12)8(11)7(3-6)9(10)13/h2-3H,1H3.
What are the key properties of 3-cyano-2-iodo-5-methoxybenzoyl chloride?
3-cyano-2-iodo-5-methoxybenzoyl chloride has a molecular weight of 321.50 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-iodo-5-methoxybenzoyl chloride is sourced from PubChem (CID 171025594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).