methyl 2-cyano-4-iodo-6-methylbenzoate

C10H8INO2 — CID 130778094

IUPACmethyl 2-cyano-4-iodo-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(I)cc1C#N
InChIInChI=1S/C10H8INO2/c1-6-3-8(11)4-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3
InChIKeySLXKIZFXZFJERJ-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.26
Rot. Bonds1

About methyl 2-cyano-4-iodo-6-methylbenzoate

methyl 2-cyano-4-iodo-6-methylbenzoate (PubChem CID 130778094) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is methyl 2-cyano-4-iodo-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-iodo-6-methylbenzoate
PubChem CID130778094
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Namemethyl 2-cyano-4-iodo-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(I)cc1C#N
InChIInChI=1S/C10H8INO2/c1-6-3-8(11)4-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3
InChIKeySLXKIZFXZFJERJ-UHFFFAOYSA-N
XLogP2.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.26
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

2-cyano-4-iodo-6-methylbenzamide
CID 171025603
methyl 2-cyano-6-hydroxy-4-methylbenzoate
CID 130822835
methyl 2-cyano-6-ethyl-4-methylbenzoate
CID 134613889
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 6-chloro-3-cyano-2-iodobenzoate
CID 131168778
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-iodo-6-methylbenzoate?
The IUPAC name of methyl 2-cyano-4-iodo-6-methylbenzoate (CID 130778094) is methyl 2-cyano-4-iodo-6-methylbenzoate.
What is the SMILES notation for methyl 2-cyano-4-iodo-6-methylbenzoate?
The canonical SMILES for methyl 2-cyano-4-iodo-6-methylbenzoate is COC(=O)c1c(C)cc(I)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-iodo-6-methylbenzoate?
The InChIKey is SLXKIZFXZFJERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-6-3-8(11)4-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3.
What are the key properties of methyl 2-cyano-4-iodo-6-methylbenzoate?
methyl 2-cyano-4-iodo-6-methylbenzoate has a molecular weight of 301.08 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-iodo-6-methylbenzoate is sourced from PubChem (CID 130778094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).