3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate

C10H8INO3 — CID 23469081

IUPAC3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate
SMILESO=C(OCC#CI)OCc1ccncc1
InChIInChI=1S/C10H8INO3/c11-4-1-7-14-10(13)15-8-9-2-5-12-6-3-9/h2-3,5-6H,7-8H2
InChIKeySGKPCYQLSOQROJ-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.13
Rot. Bonds3

About 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate

3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate (PubChem CID 23469081) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate
PubChem CID23469081
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Name3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate
SMILESO=C(OCC#CI)OCc1ccncc1
InChIInChI=1S/C10H8INO3/c11-4-1-7-14-10(13)15-8-9-2-5-12-6-3-9/h2-3,5-6H,7-8H2
InChIKeySGKPCYQLSOQROJ-UHFFFAOYSA-N
XLogP2.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 135011769
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
pyridin-4-ylmethyl N-(4-fluorophenyl)carbamate
CID 21001
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
CID 166404376

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate?
The IUPAC name of 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate (CID 23469081) is 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate.
What is the SMILES notation for 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate?
The canonical SMILES for 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate is O=C(OCC#CI)OCc1ccncc1.
What is the InChIKey of 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate?
The InChIKey is SGKPCYQLSOQROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c11-4-1-7-14-10(13)15-8-9-2-5-12-6-3-9/h2-3,5-6H,7-8H2.
What are the key properties of 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate?
3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate has a molecular weight of 317.08 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl pyridin-4-ylmethyl carbonate is sourced from PubChem (CID 23469081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).