N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide

C17H12BrNO4S — CID 51126376

IUPACN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESC=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21)
InChIKeyHKLLEQNZAZHQJW-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.70
Rot. Bonds3

About N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 51126376) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID51126376
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC NameN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESC=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21)
InChIKeyHKLLEQNZAZHQJW-UHFFFAOYSA-N
XLogP2.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 51126376) is N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide is C=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is HKLLEQNZAZHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21).
What are the key properties of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 51126376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).