4-bromobut-2-ynyl methyl carbonate

C6H7BrO3 — CID 10910712

IUPAC4-bromobut-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCBr
InChIInChI=1S/C6H7BrO3/c1-9-6(8)10-5-3-2-4-7/h4-5H2,1H3
InChIKeyUPHXIGKFIAVOTC-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.17
Rot. Bonds1

About 4-bromobut-2-ynyl methyl carbonate

4-bromobut-2-ynyl methyl carbonate (PubChem CID 10910712) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 4-bromobut-2-ynyl methyl carbonate.

Molecular Properties

Compound Name4-bromobut-2-ynyl methyl carbonate
PubChem CID10910712
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name4-bromobut-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCBr
InChIInChI=1S/C6H7BrO3/c1-9-6(8)10-5-3-2-4-7/h4-5H2,1H3
InChIKeyUPHXIGKFIAVOTC-UHFFFAOYSA-N
XLogP1.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-methoxybut-2-yne
CID 14293557
7-hydroxyhept-2-ynyl methyl carbonate
CID 102470077
methoxycarbonyl 4-methoxybut-2-ynoate
CID 22953007
ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422253
dimethyl carbonate;ethane
CID 160632176
(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
CID 58689526
3-[(3R)-3-hydroxyspiro[3.5]nonan-3-yl]prop-2-ynyl methyl carbonate
CID 100995604
3-(2-bicyclo[2.2.1]hept-5-enyl)prop-2-ynyl methyl carbonate
CID 101413053
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497
cyclopropylmethyl methyl carbonate
CID 54535586

Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-ynyl methyl carbonate?
The IUPAC name of 4-bromobut-2-ynyl methyl carbonate (CID 10910712) is 4-bromobut-2-ynyl methyl carbonate.
What is the SMILES notation for 4-bromobut-2-ynyl methyl carbonate?
The canonical SMILES for 4-bromobut-2-ynyl methyl carbonate is COC(=O)OCC#CCBr.
What is the InChIKey of 4-bromobut-2-ynyl methyl carbonate?
The InChIKey is UPHXIGKFIAVOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-9-6(8)10-5-3-2-4-7/h4-5H2,1H3.
What are the key properties of 4-bromobut-2-ynyl methyl carbonate?
4-bromobut-2-ynyl methyl carbonate has a molecular weight of 207.02 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-ynyl methyl carbonate is sourced from PubChem (CID 10910712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).