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

C17H13BrN4O5 — CID 18706300

IUPACN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C17H13BrN4O5/c18-11-6-10(15-13(7-11)20-16(24)17(25)21-15)8-19-14(23)5-9-2-1-3-12(4-9)22(26)27/h1-4,6-7H,5,8H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyFJKKVOAZFMLBII-UHFFFAOYSA-N
MW433.22 g/mol
LogP1.75
Rot. Bonds5

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

N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide (PubChem CID 18706300) has the molecular formula C17H13BrN4O5 and a molecular weight of 433.22 g/mol. Its IUPAC name is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide
PubChem CID18706300
Molecular FormulaC17H13BrN4O5
Molecular Weight433.22 g/mol
Exact Mass432.01
IUPAC NameN-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C17H13BrN4O5/c18-11-6-10(15-13(7-11)20-16(24)17(25)21-15)8-19-14(23)5-9-2-1-3-12(4-9)22(26)27/h1-4,6-7H,5,8H2,(H,19,23)(H,20,24)(H,21,25)
InChIKeyFJKKVOAZFMLBII-UHFFFAOYSA-N
XLogP1.75
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide (CID 18706300) is N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide is O=C(Cc1cccc([N+](=O)[O-])c1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide?
The InChIKey is FJKKVOAZFMLBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O5/c18-11-6-10(15-13(7-11)20-16(24)17(25)21-15)8-19-14(23)5-9-2-1-3-12(4-9)22(26)27/h1-4,6-7H,5,8H2,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide?
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2-(3-nitrophenyl)acetamide has a molecular weight of 433.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-nitrophenyl)acetamide is sourced from PubChem (CID 18706300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).