6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

C12H13BrN4O4 — CID 45262758

IUPAC6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.CC1CN1Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4.BrH/c1-6-4-15(6)5-7-2-8-9(3-10(7)16(19)20)14-12(18)11(17)13-8;/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18);1H
InChIKeyOQXOZAQGGTVWHX-UHFFFAOYSA-N
MW357.16 g/mol
LogP0.91
Rot. Bonds3

About 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 45262758) has the molecular formula C12H13BrN4O4 and a molecular weight of 357.16 g/mol. Its IUPAC name is 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID45262758
Molecular FormulaC12H13BrN4O4
Molecular Weight357.16 g/mol
Exact Mass356.01
IUPAC Name6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.CC1CN1Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4.BrH/c1-6-4-15(6)5-7-2-8-9(3-10(7)16(19)20)14-12(18)11(17)13-8;/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18);1H
InChIKeyOQXOZAQGGTVWHX-UHFFFAOYSA-N
XLogP0.91
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 50.91
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 45262758) is 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.CC1CN1Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is OQXOZAQGGTVWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4.BrH/c1-6-4-15(6)5-7-2-8-9(3-10(7)16(19)20)14-12(18)11(17)13-8;/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18);1H.
What are the key properties of 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 357.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 45262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).