3-iodoprop-2-ynyl N-butyl-N-methylcarbamate

C9H14INO2 — CID 175437456

IUPAC3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OCC#CI
InChIInChI=1S/C9H14INO2/c1-3-4-7-11(2)9(12)13-8-5-6-10/h3-4,7-8H2,1-2H3
InChIKeyLTEDUXSCTQARHD-UHFFFAOYSA-N
MW295.12 g/mol
LogP2.25
Rot. Bonds4

About 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate

3-iodoprop-2-ynyl N-butyl-N-methylcarbamate (PubChem CID 175437456) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
PubChem CID175437456
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Name3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OCC#CI
InChIInChI=1S/C9H14INO2/c1-3-4-7-11(2)9(12)13-8-5-6-10/h3-4,7-8H2,1-2H3
InChIKeyLTEDUXSCTQARHD-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate?
The IUPAC name of 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate (CID 175437456) is 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate.
What is the SMILES notation for 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate?
The canonical SMILES for 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate is CCCCN(C)C(=O)OCC#CI.
What is the InChIKey of 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate?
The InChIKey is LTEDUXSCTQARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14INO2/c1-3-4-7-11(2)9(12)13-8-5-6-10/h3-4,7-8H2,1-2H3.
What are the key properties of 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate?
3-iodoprop-2-ynyl N-butyl-N-methylcarbamate has a molecular weight of 295.12 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl N-butyl-N-methylcarbamate is sourced from PubChem (CID 175437456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).