3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one

C12H15ClN2O — CID 79291531

IUPAC3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCC(C)C1Nc2c(Cl)cccc2NC1=O
InChIInChI=1S/C12H15ClN2O/c1-3-7(2)10-12(16)14-9-6-4-5-8(13)11(9)15-10/h4-7,10,15H,3H2,1-2H3,(H,14,16)
InChIKeyQNQLWFUBCATCAE-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.12
Rot. Bonds2

About 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one

3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 79291531) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID79291531
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCC(C)C1Nc2c(Cl)cccc2NC1=O
InChIInChI=1S/C12H15ClN2O/c1-3-7(2)10-12(16)14-9-6-4-5-8(13)11(9)15-10/h4-7,10,15H,3H2,1-2H3,(H,14,16)
InChIKeyQNQLWFUBCATCAE-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one (CID 79291531) is 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one is CCC(C)C1Nc2c(Cl)cccc2NC1=O.
What is the InChIKey of 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is QNQLWFUBCATCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-7(2)10-12(16)14-9-6-4-5-8(13)11(9)15-10/h4-7,10,15H,3H2,1-2H3,(H,14,16).
What are the key properties of 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one?
3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 238.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-chloro-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 79291531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).