1-iodopropan-2-yl N-butylcarbamoperoxoate

C8H16INO3 — CID 142721276

IUPAC1-iodopropan-2-yl N-butylcarbamoperoxoate
SMILESCCCCNC(=O)OOC(C)CI
InChIInChI=1S/C8H16INO3/c1-3-4-5-10-8(11)13-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyLMNUBHBBKIGRJD-UHFFFAOYSA-N
MW301.12 g/mol
LogP2.27
Rot. Bonds6

About 1-iodopropan-2-yl N-butylcarbamoperoxoate

1-iodopropan-2-yl N-butylcarbamoperoxoate (PubChem CID 142721276) has the molecular formula C8H16INO3 and a molecular weight of 301.12 g/mol. Its IUPAC name is 1-iodopropan-2-yl N-butylcarbamoperoxoate.

Molecular Properties

Compound Name1-iodopropan-2-yl N-butylcarbamoperoxoate
PubChem CID142721276
Molecular FormulaC8H16INO3
Molecular Weight301.12 g/mol
Exact Mass301.02
IUPAC Name1-iodopropan-2-yl N-butylcarbamoperoxoate
SMILESCCCCNC(=O)OOC(C)CI
InChIInChI=1S/C8H16INO3/c1-3-4-5-10-8(11)13-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyLMNUBHBBKIGRJD-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-iodopropyl N-butylcarbamate
CID 175153431
phosphanyl N-butylcarbamate
CID 89204581
1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018
aminomethyl N-butylcarbamate
CID 139491046
cyclopropyl N-butylcarbamate
CID 165447718
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
3-iodoprop-1-enyl N-butylcarbamate
CID 54438518
tert-butyl N-butylcarbamate;methane
CID 153346289
phosphono N-butylcarbamate
CID 154142807
1-nitrooxyethyl N-butylcarbamate
CID 142974870
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
methyl N-nonylcarbamate
CID 5102101

Frequently Asked Questions

What is the IUPAC name of 1-iodopropan-2-yl N-butylcarbamoperoxoate?
The IUPAC name of 1-iodopropan-2-yl N-butylcarbamoperoxoate (CID 142721276) is 1-iodopropan-2-yl N-butylcarbamoperoxoate.
What is the SMILES notation for 1-iodopropan-2-yl N-butylcarbamoperoxoate?
The canonical SMILES for 1-iodopropan-2-yl N-butylcarbamoperoxoate is CCCCNC(=O)OOC(C)CI.
What is the InChIKey of 1-iodopropan-2-yl N-butylcarbamoperoxoate?
The InChIKey is LMNUBHBBKIGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO3/c1-3-4-5-10-8(11)13-12-7(2)6-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 1-iodopropan-2-yl N-butylcarbamoperoxoate?
1-iodopropan-2-yl N-butylcarbamoperoxoate has a molecular weight of 301.12 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropan-2-yl N-butylcarbamoperoxoate is sourced from PubChem (CID 142721276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).