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

C6H8INO2 — CID 19426393

IUPACethyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCCOC(=O)NCC#CI
InChIInChI=1S/C6H8INO2/c1-2-10-6(9)8-5-3-4-7/h2,5H2,1H3,(H,8,9)
InChIKeyWKIBPBBCSWYYKK-UHFFFAOYSA-N
MW253.04 g/mol
LogP1.13
Rot. Bonds2

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

ethyl N-(3-iodoprop-2-ynyl)carbamate (PubChem CID 19426393) has the molecular formula C6H8INO2 and a molecular weight of 253.04 g/mol. Its IUPAC name is ethyl N-(3-iodoprop-2-ynyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-iodoprop-2-ynyl)carbamate
PubChem CID19426393
Molecular FormulaC6H8INO2
Molecular Weight253.04 g/mol
Exact Mass252.96
IUPAC Nameethyl N-(3-iodoprop-2-ynyl)carbamate
SMILESCCOC(=O)NCC#CI
InChIInChI=1S/C6H8INO2/c1-2-10-6(9)8-5-3-4-7/h2,5H2,1H3,(H,8,9)
InChIKeyWKIBPBBCSWYYKK-UHFFFAOYSA-N
XLogP1.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 51.13
H-Bond Donors ≤ 51
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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Related Compounds

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CID 88547448
ethyl N-propylcarbamate
CID 12199
ethyl N-[2-(dimethylamino)-2-oxoethyl]carbamate
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ethyl N-iodocarbamate
CID 21443578
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
ethyl N-[3-(ethoxycarbonylamino)-2,2-bis[(ethoxycarbonylamino)methyl]propyl]carbamate
CID 87374449
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate
CID 90091529
ethyl N-but-3-ynylcarbamate
CID 22313149
ethyl N-(carbamoyloxymethyl)carbamate
CID 173418531
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-iodoprop-2-ynyl)carbamate?
The IUPAC name of ethyl N-(3-iodoprop-2-ynyl)carbamate (CID 19426393) is ethyl N-(3-iodoprop-2-ynyl)carbamate.
What is the SMILES notation for ethyl N-(3-iodoprop-2-ynyl)carbamate?
The canonical SMILES for ethyl N-(3-iodoprop-2-ynyl)carbamate is CCOC(=O)NCC#CI.
What is the InChIKey of ethyl N-(3-iodoprop-2-ynyl)carbamate?
The InChIKey is WKIBPBBCSWYYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8INO2/c1-2-10-6(9)8-5-3-4-7/h2,5H2,1H3,(H,8,9).
What are the key properties of ethyl N-(3-iodoprop-2-ynyl)carbamate?
ethyl N-(3-iodoprop-2-ynyl)carbamate has a molecular weight of 253.04 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-iodoprop-2-ynyl)carbamate is sourced from PubChem (CID 19426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).