1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one

C16H19BrN2O — CID 65002383

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1CC1(CBr)CCCCC1
InChIInChI=1S/C16H19BrN2O/c17-11-16(8-4-1-5-9-16)12-19-14-7-3-2-6-13(14)18-10-15(19)20/h2-3,6-7,10H,1,4-5,8-9,11-12H2
InChIKeyKWOIABLASPZYOT-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.74
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one (PubChem CID 65002383) has the molecular formula C16H19BrN2O and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one
PubChem CID65002383
Molecular FormulaC16H19BrN2O
Molecular Weight335.24 g/mol
Exact Mass334.07
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1CC1(CBr)CCCCC1
InChIInChI=1S/C16H19BrN2O/c17-11-16(8-4-1-5-9-16)12-19-14-7-3-2-6-13(14)18-10-15(19)20/h2-3,6-7,10H,1,4-5,8-9,11-12H2
InChIKeyKWOIABLASPZYOT-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one (CID 65002383) is 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one is O=c1cnc2ccccc2n1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one?
The InChIKey is KWOIABLASPZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-11-16(8-4-1-5-9-16)12-19-14-7-3-2-6-13(14)18-10-15(19)20/h2-3,6-7,10H,1,4-5,8-9,11-12H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one has a molecular weight of 335.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]quinoxalin-2-one is sourced from PubChem (CID 65002383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).