methyl 6-chloro-3-cyano-2-iodobenzoate

C9H5ClINO2 — CID 131168778

IUPACmethyl 6-chloro-3-cyano-2-iodobenzoate
SMILESCOC(=O)c1c(Cl)ccc(C#N)c1I
InChIInChI=1S/C9H5ClINO2/c1-14-9(13)7-6(10)3-2-5(4-12)8(7)11/h2-3H,1H3
InChIKeyAWHWSQVMPWYJSI-UHFFFAOYSA-N
MW321.50 g/mol
LogP2.60
Rot. Bonds1

About methyl 6-chloro-3-cyano-2-iodobenzoate

methyl 6-chloro-3-cyano-2-iodobenzoate (PubChem CID 131168778) has the molecular formula C9H5ClINO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is methyl 6-chloro-3-cyano-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 6-chloro-3-cyano-2-iodobenzoate
PubChem CID131168778
Molecular FormulaC9H5ClINO2
Molecular Weight321.50 g/mol
Exact Mass320.91
IUPAC Namemethyl 6-chloro-3-cyano-2-iodobenzoate
SMILESCOC(=O)c1c(Cl)ccc(C#N)c1I
InChIInChI=1S/C9H5ClINO2/c1-14-9(13)7-6(10)3-2-5(4-12)8(7)11/h2-3H,1H3
InChIKeyAWHWSQVMPWYJSI-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 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
methyl 2-amino-6-chloro-3-iodobenzoate
CID 126738254
methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-cyano-2-iodobenzoate?
The IUPAC name of methyl 6-chloro-3-cyano-2-iodobenzoate (CID 131168778) is methyl 6-chloro-3-cyano-2-iodobenzoate.
What is the SMILES notation for methyl 6-chloro-3-cyano-2-iodobenzoate?
The canonical SMILES for methyl 6-chloro-3-cyano-2-iodobenzoate is COC(=O)c1c(Cl)ccc(C#N)c1I.
What is the InChIKey of methyl 6-chloro-3-cyano-2-iodobenzoate?
The InChIKey is AWHWSQVMPWYJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO2/c1-14-9(13)7-6(10)3-2-5(4-12)8(7)11/h2-3H,1H3.
What are the key properties of methyl 6-chloro-3-cyano-2-iodobenzoate?
methyl 6-chloro-3-cyano-2-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 6-chloro-3-cyano-2-iodobenzoate is sourced from PubChem (CID 131168778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).