[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate

C12H14BrNO4 — CID 68548890

IUPAC[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1c(Br)ccc2c1OCO2)OC(N)=O
InChIInChI=1S/C12H14BrNO4/c1-12(2,18-11(14)15)5-7-8(13)3-4-9-10(7)17-6-16-9/h3-4H,5-6H2,1-2H3,(H2,14,15)
InChIKeyBLSZPOLRCFGYIV-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.59
Rot. Bonds3

About [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate

[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate (PubChem CID 68548890) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
PubChem CID68548890
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1c(Br)ccc2c1OCO2)OC(N)=O
InChIInChI=1S/C12H14BrNO4/c1-12(2,18-11(14)15)5-7-8(13)3-4-9-10(7)17-6-16-9/h3-4H,5-6H2,1-2H3,(H2,14,15)
InChIKeyBLSZPOLRCFGYIV-UHFFFAOYSA-N
XLogP2.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate (CID 68548890) is [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate is CC(C)(Cc1c(Br)ccc2c1OCO2)OC(N)=O.
What is the InChIKey of [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate?
The InChIKey is BLSZPOLRCFGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-12(2,18-11(14)15)5-7-8(13)3-4-9-10(7)17-6-16-9/h3-4H,5-6H2,1-2H3,(H2,14,15).
What are the key properties of [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate?
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate has a molecular weight of 316.15 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 68548890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).