N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide

C11H7BrF3N3O3 — CID 18706416

IUPACN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(F)(F)F
InChIInChI=1S/C11H7BrF3N3O3/c12-5-1-4(3-16-10(21)11(13,14)15)7-6(2-5)17-8(19)9(20)18-7/h1-2H,3H2,(H,16,21)(H,17,19)(H,18,20)
InChIKeyRMOZLMCDJNUJJP-UHFFFAOYSA-N
MW366.09 g/mol
LogP1.16
Rot. Bonds2

About N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide

N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 18706416) has the molecular formula C11H7BrF3N3O3 and a molecular weight of 366.09 g/mol. Its IUPAC name is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID18706416
Molecular FormulaC11H7BrF3N3O3
Molecular Weight366.09 g/mol
Exact Mass364.96
IUPAC NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(F)(F)F
InChIInChI=1S/C11H7BrF3N3O3/c12-5-1-4(3-16-10(21)11(13,14)15)7-6(2-5)17-8(19)9(20)18-7/h1-2H,3H2,(H,16,21)(H,17,19)(H,18,20)
InChIKeyRMOZLMCDJNUJJP-UHFFFAOYSA-N
XLogP1.16
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide (CID 18706416) is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide is O=C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(F)(F)F.
What is the InChIKey of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is RMOZLMCDJNUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O3/c12-5-1-4(3-16-10(21)11(13,14)15)7-6(2-5)17-8(19)9(20)18-7/h1-2H,3H2,(H,16,21)(H,17,19)(H,18,20).
What are the key properties of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 366.09 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).