2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

C17H16BrN3O3 — CID 67210261

IUPAC2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3ccc(Br)cc3)oc2C1=O
InChIInChI=1S/C17H16BrN3O3/c1-21(2)8-7-19-12-9-13(22)14-16(15(12)23)24-17(20-14)10-3-5-11(18)6-4-10/h3-6,9,19H,7-8H2,1-2H3
InChIKeyZFDIRIRYJUNZPD-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (PubChem CID 67210261) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
PubChem CID67210261
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3ccc(Br)cc3)oc2C1=O
InChIInChI=1S/C17H16BrN3O3/c1-21(2)8-7-19-12-9-13(22)14-16(15(12)23)24-17(20-14)10-3-5-11(18)6-4-10/h3-6,9,19H,7-8H2,1-2H3
InChIKeyZFDIRIRYJUNZPD-UHFFFAOYSA-N
XLogP2.52
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 69221684
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
CID 67211114
2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 69220579
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
CID 67392359
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole
CID 71740991
2-[4-(diethylamino)phenyl]-5-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91417969
2-[2-(dimethylamino)ethylamino]benzo[g]quinoline-5,10-dione
CID 67868318
N-[2-[(4-bromophenyl)methyl-methylamino]ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62556390

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (CID 67210261) is 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is CN(C)CCNC1=CC(=O)c2nc(-c3ccc(Br)cc3)oc2C1=O.
What is the InChIKey of 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The InChIKey is ZFDIRIRYJUNZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-21(2)8-7-19-12-9-13(22)14-16(15(12)23)24-17(20-14)10-3-5-11(18)6-4-10/h3-6,9,19H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione has a molecular weight of 390.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67210261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).