2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one

C19H18Br2N2O3S — CID 88706942

IUPAC2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
SMILESNc1c(Br)cccc1Br.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C13H13NO3S.C6H5Br2N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-4-2-1-3-5(8)6(4)9/h3-6,8-9H,1-2,7H2,(H,14,15);1-3H,9H2
InChIKeyZVFMUULOEYQIQB-UHFFFAOYSA-N
MW514.24 g/mol
LogP4.50
Rot. Bonds5

About 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one

2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one (PubChem CID 88706942) has the molecular formula C19H18Br2N2O3S and a molecular weight of 514.24 g/mol. Its IUPAC name is 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
PubChem CID88706942
Molecular FormulaC19H18Br2N2O3S
Molecular Weight514.24 g/mol
Exact Mass511.94
IUPAC Name2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
SMILESNc1c(Br)cccc1Br.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C13H13NO3S.C6H5Br2N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-4-2-1-3-5(8)6(4)9/h3-6,8-9H,1-2,7H2,(H,14,15);1-3H,9H2
InChIKeyZVFMUULOEYQIQB-UHFFFAOYSA-N
XLogP4.50
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.24
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one (CID 88706942) is 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one is Nc1c(Br)cccc1Br.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The InChIKey is ZVFMUULOEYQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S.C6H5Br2N/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-4-2-1-3-5(8)6(4)9/h3-6,8-9H,1-2,7H2,(H,14,15);1-3H,9H2.
What are the key properties of 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one has a molecular weight of 514.24 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromoaniline;6-(4-sulfinylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 88706942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).