benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate

C18H10IN3O2 — CID 138649763

IUPACbenzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
SMILESCc1c(I)c(C#N)c(C#N)c(C#N)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H10IN3O2/c1-11-16(18(23)24-10-12-5-3-2-4-6-12)14(8-21)13(7-20)15(9-22)17(11)19/h2-6H,10H2,1H3
InChIKeyJKQHOLOHDNJESJ-UHFFFAOYSA-N
MW427.20 g/mol
LogP3.57
Rot. Bonds3

About benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate

benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate (PubChem CID 138649763) has the molecular formula C18H10IN3O2 and a molecular weight of 427.20 g/mol. Its IUPAC name is benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
PubChem CID138649763
Molecular FormulaC18H10IN3O2
Molecular Weight427.20 g/mol
Exact Mass426.98
IUPAC Namebenzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
SMILESCc1c(I)c(C#N)c(C#N)c(C#N)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H10IN3O2/c1-11-16(18(23)24-10-12-5-3-2-4-6-12)14(8-21)13(7-20)15(9-22)17(11)19/h2-6H,10H2,1H3
InChIKeyJKQHOLOHDNJESJ-UHFFFAOYSA-N
XLogP3.57
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-cyano-3-methylbenzoate
CID 172648951
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
dibenzyl 5-iodo-2-methylthieno[2,3-b]thiophene-3,4-dicarboxylate
CID 134308553
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl N-[2-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]carbamate
CID 142183925
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
benzyl benzoate
CID 2345
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate?
The IUPAC name of benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate (CID 138649763) is benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate.
What is the SMILES notation for benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate?
The canonical SMILES for benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate is Cc1c(I)c(C#N)c(C#N)c(C#N)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate?
The InChIKey is JKQHOLOHDNJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10IN3O2/c1-11-16(18(23)24-10-12-5-3-2-4-6-12)14(8-21)13(7-20)15(9-22)17(11)19/h2-6H,10H2,1H3.
What are the key properties of benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate?
benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate has a molecular weight of 427.20 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate is sourced from PubChem (CID 138649763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).