7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione

C9H6BrN3O4 — CID 10040420

IUPAC7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrN3O4/c1-3-4(10)2-5-6(7(3)13(16)17)12-9(15)8(14)11-5/h2H,1H3,(H,11,14)(H,12,15)
InChIKeyVDJXQWGIDBTVDQ-UHFFFAOYSA-N
MW300.07 g/mol
LogP1.20
Rot. Bonds1

About 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione

7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10040420) has the molecular formula C9H6BrN3O4 and a molecular weight of 300.07 g/mol. Its IUPAC name is 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10040420
Molecular FormulaC9H6BrN3O4
Molecular Weight300.07 g/mol
Exact Mass298.95
IUPAC Name7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrN3O4/c1-3-4(10)2-5-6(7(3)13(16)17)12-9(15)8(14)11-5/h2H,1H3,(H,11,14)(H,12,15)
InChIKeyVDJXQWGIDBTVDQ-UHFFFAOYSA-N
XLogP1.20
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

Acea-1328
CID 9816093
7-Fluoro-6-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10263627
6-Bromo-7-ethyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10638963
7-Bromo-6-fluoro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10380288
5-Nitro-6,7-diethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10611559
6-Bromo-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10733649
6-Bromo-5-nitro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10831937
7-Methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10751444
6-Bromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10731901
6-Methyl-7-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 14471161
N-(4-bromo-5-methyl-2-nitrophenyl)acetamide
CID 2823275
5-Bromo-8-nitroquinolone
CID 146673558

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10040420) is 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione is Cc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-].
What is the InChIKey of 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is VDJXQWGIDBTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O4/c1-3-4(10)2-5-6(7(3)13(16)17)12-9(15)8(14)11-5/h2H,1H3,(H,11,14)(H,12,15).
What are the key properties of 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione?
7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 300.07 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10040420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).