5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C12H12N4O4 — CID 18706668

IUPAC5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCC1CN1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12N4O4/c1-6-4-15(6)5-7-2-8(16(19)20)3-9-10(7)14-12(18)11(17)13-9/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18)
InChIKeyQTMHLXMAXOJEIJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.33
Rot. Bonds3

About 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione

5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706668) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706668
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESCC1CN1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12N4O4/c1-6-4-15(6)5-7-2-8(16(19)20)3-9-10(7)14-12(18)11(17)13-9/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18)
InChIKeyQTMHLXMAXOJEIJ-UHFFFAOYSA-N
XLogP0.33
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.33
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 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 18706668) is 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione is CC1CN1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is QTMHLXMAXOJEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6-4-15(6)5-7-2-8(16(19)20)3-9-10(7)14-12(18)11(17)13-9/h2-3,6H,4-5H2,1H3,(H,13,17)(H,14,18).
What are the key properties of 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 276.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).