methyl 2-chloro-4-cyano-5-iodobenzoate

C9H5ClINO2 — CID 130927091

IUPACmethyl 2-chloro-4-cyano-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(C#N)cc1Cl
InChIInChI=1S/C9H5ClINO2/c1-14-9(13)6-3-8(11)5(4-12)2-7(6)10/h2-3H,1H3
InChIKeyDJYCNRWVWIMYRE-UHFFFAOYSA-N
MW321.50 g/mol
LogP2.60
Rot. Bonds1

About methyl 2-chloro-4-cyano-5-iodobenzoate

methyl 2-chloro-4-cyano-5-iodobenzoate (PubChem CID 130927091) has the molecular formula C9H5ClINO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is methyl 2-chloro-4-cyano-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-cyano-5-iodobenzoate
PubChem CID130927091
Molecular FormulaC9H5ClINO2
Molecular Weight321.50 g/mol
Exact Mass320.91
IUPAC Namemethyl 2-chloro-4-cyano-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(C#N)cc1Cl
InChIInChI=1S/C9H5ClINO2/c1-14-9(13)6-3-8(11)5(4-12)2-7(6)10/h2-3H,1H3
InChIKeyDJYCNRWVWIMYRE-UHFFFAOYSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 4-cyano-5-iodo-2-methoxybenzoate
CID 131602353
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-cyano-5-iodobenzoate?
The IUPAC name of methyl 2-chloro-4-cyano-5-iodobenzoate (CID 130927091) is methyl 2-chloro-4-cyano-5-iodobenzoate.
What is the SMILES notation for methyl 2-chloro-4-cyano-5-iodobenzoate?
The canonical SMILES for methyl 2-chloro-4-cyano-5-iodobenzoate is COC(=O)c1cc(I)c(C#N)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-cyano-5-iodobenzoate?
The InChIKey is DJYCNRWVWIMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO2/c1-14-9(13)6-3-8(11)5(4-12)2-7(6)10/h2-3H,1H3.
What are the key properties of methyl 2-chloro-4-cyano-5-iodobenzoate?
methyl 2-chloro-4-cyano-5-iodobenzoate has a molecular weight of 321.50 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-cyano-5-iodobenzoate is sourced from PubChem (CID 130927091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).