butyl N-(3-iodoprop-2-ynyl)carbamate

C8H12INO2 — CID 11818352

IUPACbutyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCCCCOC(=O)NCC#CI
InChIInChI=1S/C8H12INO2/c1-2-3-7-12-8(11)10-6-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
InChIKeyALDCPEBFUITPFV-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.91
Rot. Bonds4

About butyl N-(3-iodoprop-2-ynyl)carbamate

butyl N-(3-iodoprop-2-ynyl)carbamate (PubChem CID 11818352) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is butyl N-(3-iodoprop-2-ynyl)carbamate.

Molecular Properties

Compound Namebutyl N-(3-iodoprop-2-ynyl)carbamate
PubChem CID11818352
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Namebutyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCCCCOC(=O)NCC#CI
InChIInChI=1S/C8H12INO2/c1-2-3-7-12-8(11)10-6-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
InChIKeyALDCPEBFUITPFV-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl N-(3-iodoprop-2-ynyl)carbamate?
The IUPAC name of butyl N-(3-iodoprop-2-ynyl)carbamate (CID 11818352) is butyl N-(3-iodoprop-2-ynyl)carbamate.
What is the SMILES notation for butyl N-(3-iodoprop-2-ynyl)carbamate?
The canonical SMILES for butyl N-(3-iodoprop-2-ynyl)carbamate is CCCCOC(=O)NCC#CI.
What is the InChIKey of butyl N-(3-iodoprop-2-ynyl)carbamate?
The InChIKey is ALDCPEBFUITPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-2-3-7-12-8(11)10-6-4-5-9/h2-3,6-7H2,1H3,(H,10,11).
What are the key properties of butyl N-(3-iodoprop-2-ynyl)carbamate?
butyl N-(3-iodoprop-2-ynyl)carbamate has a molecular weight of 281.09 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(3-iodoprop-2-ynyl)carbamate is sourced from PubChem (CID 11818352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).