butylamino 4-iodobut-3-ynoate

C8H12INO2 — CID 174857899

IUPACbutylamino 4-iodobut-3-ynoate
SMILESCCCCNOC(=O)CC#CI
InChIInChI=1S/C8H12INO2/c1-2-3-7-10-12-8(11)5-4-6-9/h10H,2-3,5,7H2,1H3
InChIKeyMBUIORRUMUOBAV-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.62
Rot. Bonds5

About butylamino 4-iodobut-3-ynoate

butylamino 4-iodobut-3-ynoate (PubChem CID 174857899) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is butylamino 4-iodobut-3-ynoate.

Molecular Properties

Compound Namebutylamino 4-iodobut-3-ynoate
PubChem CID174857899
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Namebutylamino 4-iodobut-3-ynoate
SMILESCCCCNOC(=O)CC#CI
InChIInChI=1S/C8H12INO2/c1-2-3-7-10-12-8(11)5-4-6-9/h10H,2-3,5,7H2,1H3
InChIKeyMBUIORRUMUOBAV-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(butylamino) propanedioate
CID 175326420
butyl 4-iodobut-3-ynoate
CID 175007335
butylamino propanoate;carbonocyanidic acid
CID 118952804
(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate
CID 90091529
propylamino pentanoate;hydrochloride
CID 175097669
(pentylamino) acetate
CID 87721742
1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
CID 126495744
butylamino 2-methylprop-2-enoate;silver
CID 175085641
[2-(diethylamino)ethylamino] octadecanoate
CID 175474278

Frequently Asked Questions

What is the IUPAC name of butylamino 4-iodobut-3-ynoate?
The IUPAC name of butylamino 4-iodobut-3-ynoate (CID 174857899) is butylamino 4-iodobut-3-ynoate.
What is the SMILES notation for butylamino 4-iodobut-3-ynoate?
The canonical SMILES for butylamino 4-iodobut-3-ynoate is CCCCNOC(=O)CC#CI.
What is the InChIKey of butylamino 4-iodobut-3-ynoate?
The InChIKey is MBUIORRUMUOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-2-3-7-10-12-8(11)5-4-6-9/h10H,2-3,5,7H2,1H3.
What are the key properties of butylamino 4-iodobut-3-ynoate?
butylamino 4-iodobut-3-ynoate has a molecular weight of 281.09 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylamino 4-iodobut-3-ynoate is sourced from PubChem (CID 174857899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).