[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate

C12H13BrO3 — CID 135376040

IUPAC[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C(\C)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO3/c1-9(6-7-16-12(14)15-2)10-4-3-5-11(13)8-10/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyVBJRHWUABUXZEA-RMKNXTFCSA-N
MW285.14 g/mol
LogP3.64
Rot. Bonds3

About [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate

[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate (PubChem CID 135376040) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
PubChem CID135376040
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C(\C)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO3/c1-9(6-7-16-12(14)15-2)10-4-3-5-11(13)8-10/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyVBJRHWUABUXZEA-RMKNXTFCSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-3-(4-methoxybut-2-en-2-yl)benzene
CID 67539212
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62745023
methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
CID 24835085
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
CID 67025440
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
1-bromo-3-methylbenzene;ethyl acetate;methyl acetate
CID 143576844
(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
CID 60553199
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate (CID 135376040) is [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate is COC(=O)OC/C=C(\C)c1cccc(Br)c1.
What is the InChIKey of [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate?
The InChIKey is VBJRHWUABUXZEA-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-9(6-7-16-12(14)15-2)10-4-3-5-11(13)8-10/h3-6,8H,7H2,1-2H3/b9-6+.
What are the key properties of [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate?
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate has a molecular weight of 285.14 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate is sourced from PubChem (CID 135376040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).