[(4-bromophenyl)-cyanomethyl] ethyl carbonate

C11H10BrNO3 — CID 46837417

IUPAC[(4-bromophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3
InChIKeyQSUBZDWDRIEDCN-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.19
Rot. Bonds3

About [(4-bromophenyl)-cyanomethyl] ethyl carbonate

[(4-bromophenyl)-cyanomethyl] ethyl carbonate (PubChem CID 46837417) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is [(4-bromophenyl)-cyanomethyl] ethyl carbonate.

Molecular Properties

Compound Name[(4-bromophenyl)-cyanomethyl] ethyl carbonate
PubChem CID46837417
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name[(4-bromophenyl)-cyanomethyl] ethyl carbonate
SMILESCCOC(=O)OC(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3
InChIKeyQSUBZDWDRIEDCN-UHFFFAOYSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-cyanomethyl] ethyl carbonate?
The IUPAC name of [(4-bromophenyl)-cyanomethyl] ethyl carbonate (CID 46837417) is [(4-bromophenyl)-cyanomethyl] ethyl carbonate.
What is the SMILES notation for [(4-bromophenyl)-cyanomethyl] ethyl carbonate?
The canonical SMILES for [(4-bromophenyl)-cyanomethyl] ethyl carbonate is CCOC(=O)OC(C#N)c1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)-cyanomethyl] ethyl carbonate?
The InChIKey is QSUBZDWDRIEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-15-11(14)16-10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3.
What are the key properties of [(4-bromophenyl)-cyanomethyl] ethyl carbonate?
[(4-bromophenyl)-cyanomethyl] ethyl carbonate has a molecular weight of 284.11 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-cyanomethyl] ethyl carbonate is sourced from PubChem (CID 46837417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).