[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite

C11H14BrNO2 — CID 138967581

IUPAC[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite
SMILESCC(C)CO/C(=N/c1ccccc1)OBr
InChIInChI=1S/C11H14BrNO2/c1-9(2)8-14-11(15-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b13-11-
InChIKeyTXKVRVRJMQHBSG-QBFSEMIESA-N
MW272.14 g/mol
LogP3.67
Rot. Bonds3

About [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite

[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite (PubChem CID 138967581) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite.

Molecular Properties

Compound Name[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite
PubChem CID138967581
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite
SMILESCC(C)CO/C(=N/c1ccccc1)OBr
InChIInChI=1S/C11H14BrNO2/c1-9(2)8-14-11(15-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b13-11-
InChIKeyTXKVRVRJMQHBSG-QBFSEMIESA-N
XLogP3.67
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite?
The IUPAC name of [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite (CID 138967581) is [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite.
What is the SMILES notation for [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite?
The canonical SMILES for [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite is CC(C)CO/C(=N/c1ccccc1)OBr.
What is the InChIKey of [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite?
The InChIKey is TXKVRVRJMQHBSG-QBFSEMIESA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-9(2)8-14-11(15-12)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b13-11-.
What are the key properties of [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite?
[C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite has a molecular weight of 272.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(2-methylpropoxy)-N-phenylcarbonimidoyl] hypobromite is sourced from PubChem (CID 138967581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).