2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline

C14H16N4O4 — CID 18706571

IUPAC2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline
SMILESCOc1nc2cc([N+](=O)[O-])cc(CN3CC3C)c2nc1OC
InChIInChI=1S/C14H16N4O4/c1-8-6-17(8)7-9-4-10(18(19)20)5-11-12(9)16-14(22-3)13(15-11)21-2/h4-5,8H,6-7H2,1-3H3
InChIKeyDBXRCHXKTJHESM-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.76
Rot. Bonds5

About 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline

2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline (PubChem CID 18706571) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline.

Molecular Properties

Compound Name2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline
PubChem CID18706571
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline
SMILESCOc1nc2cc([N+](=O)[O-])cc(CN3CC3C)c2nc1OC
InChIInChI=1S/C14H16N4O4/c1-8-6-17(8)7-9-4-10(18(19)20)5-11-12(9)16-14(22-3)13(15-11)21-2/h4-5,8H,6-7H2,1-3H3
InChIKeyDBXRCHXKTJHESM-UHFFFAOYSA-N
XLogP1.76
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline?
The IUPAC name of 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline (CID 18706571) is 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline.
What is the SMILES notation for 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline?
The canonical SMILES for 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline is COc1nc2cc([N+](=O)[O-])cc(CN3CC3C)c2nc1OC.
What is the InChIKey of 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline?
The InChIKey is DBXRCHXKTJHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-6-17(8)7-9-4-10(18(19)20)5-11-12(9)16-14(22-3)13(15-11)21-2/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline?
2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline has a molecular weight of 304.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline is sourced from PubChem (CID 18706571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).