3-iodoprop-1-ynyl N-hexylcarbamate

C10H16INO2 — CID 142657614

IUPAC3-iodoprop-1-ynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC#CCI
InChIInChI=1S/C10H16INO2/c1-2-3-4-5-8-12-10(13)14-9-6-7-11/h2-5,7-8H2,1H3,(H,12,13)
InChIKeyVHMIBSVBNOONIQ-UHFFFAOYSA-N
MW309.15 g/mol
LogP2.69
Rot. Bonds5

About 3-iodoprop-1-ynyl N-hexylcarbamate

3-iodoprop-1-ynyl N-hexylcarbamate (PubChem CID 142657614) has the molecular formula C10H16INO2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 3-iodoprop-1-ynyl N-hexylcarbamate.

Molecular Properties

Compound Name3-iodoprop-1-ynyl N-hexylcarbamate
PubChem CID142657614
Molecular FormulaC10H16INO2
Molecular Weight309.15 g/mol
Exact Mass309.02
IUPAC Name3-iodoprop-1-ynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC#CCI
InChIInChI=1S/C10H16INO2/c1-2-3-4-5-8-12-10(13)14-9-6-7-11/h2-5,7-8H2,1H3,(H,12,13)
InChIKeyVHMIBSVBNOONIQ-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethynyl N-dodecylcarbamate
CID 163284724
prop-1-ynyl N-butylcarbamate
CID 22253646
methyl N-nonylcarbamate
CID 5102101
nonylcarbamoperoxoic acid
CID 140999734
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
hexyl N-tetradecylcarbamate
CID 91739120
prop-1-ene;prop-1-ynyl N-butylcarbamate
CID 159252894
amino N-pentylcarbamate
CID 87397923
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-1-ynyl N-hexylcarbamate?
The IUPAC name of 3-iodoprop-1-ynyl N-hexylcarbamate (CID 142657614) is 3-iodoprop-1-ynyl N-hexylcarbamate.
What is the SMILES notation for 3-iodoprop-1-ynyl N-hexylcarbamate?
The canonical SMILES for 3-iodoprop-1-ynyl N-hexylcarbamate is CCCCCCNC(=O)OC#CCI.
What is the InChIKey of 3-iodoprop-1-ynyl N-hexylcarbamate?
The InChIKey is VHMIBSVBNOONIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO2/c1-2-3-4-5-8-12-10(13)14-9-6-7-11/h2-5,7-8H2,1H3,(H,12,13).
What are the key properties of 3-iodoprop-1-ynyl N-hexylcarbamate?
3-iodoprop-1-ynyl N-hexylcarbamate has a molecular weight of 309.15 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-1-ynyl N-hexylcarbamate is sourced from PubChem (CID 142657614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).