cyanomethyl 3-iodopyridine-4-carboxylate

C8H5IN2O2 — CID 131065086

IUPACcyanomethyl 3-iodopyridine-4-carboxylate
SMILESN#CCOC(=O)c1ccncc1I
InChIInChI=1S/C8H5IN2O2/c9-7-5-11-3-1-6(7)8(12)13-4-2-10/h1,3,5H,4H2
InChIKeyFCJAVMYHQILEME-UHFFFAOYSA-N
MW288.04 g/mol
LogP1.37
Rot. Bonds2

About cyanomethyl 3-iodopyridine-4-carboxylate

cyanomethyl 3-iodopyridine-4-carboxylate (PubChem CID 131065086) has the molecular formula C8H5IN2O2 and a molecular weight of 288.04 g/mol. Its IUPAC name is cyanomethyl 3-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-iodopyridine-4-carboxylate
PubChem CID131065086
Molecular FormulaC8H5IN2O2
Molecular Weight288.04 g/mol
Exact Mass287.94
IUPAC Namecyanomethyl 3-iodopyridine-4-carboxylate
SMILESN#CCOC(=O)c1ccncc1I
InChIInChI=1S/C8H5IN2O2/c9-7-5-11-3-1-6(7)8(12)13-4-2-10/h1,3,5H,4H2
InChIKeyFCJAVMYHQILEME-UHFFFAOYSA-N
XLogP1.37
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-methylpyridine-4-carboxylate
CID 131159987
cyanomethyl naphthalene-1-carboxylate
CID 2477503
cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
CID 130676104
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
cyanomethyl 3-amino-2-fluorobenzoate
CID 130591263
cyanomethyl 4-cyanobenzoate
CID 147259846
methyl N-(3-iodo-4-pyridinyl)carbamate
CID 130741771
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
3-cyanopyridine-4-carboxamide
CID 68581074
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-iodopyridine-4-carboxylate?
The IUPAC name of cyanomethyl 3-iodopyridine-4-carboxylate (CID 131065086) is cyanomethyl 3-iodopyridine-4-carboxylate.
What is the SMILES notation for cyanomethyl 3-iodopyridine-4-carboxylate?
The canonical SMILES for cyanomethyl 3-iodopyridine-4-carboxylate is N#CCOC(=O)c1ccncc1I.
What is the InChIKey of cyanomethyl 3-iodopyridine-4-carboxylate?
The InChIKey is FCJAVMYHQILEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN2O2/c9-7-5-11-3-1-6(7)8(12)13-4-2-10/h1,3,5H,4H2.
What are the key properties of cyanomethyl 3-iodopyridine-4-carboxylate?
cyanomethyl 3-iodopyridine-4-carboxylate has a molecular weight of 288.04 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-iodopyridine-4-carboxylate is sourced from PubChem (CID 131065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).