N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine

C13H14N4O4 — CID 18706780

IUPACN-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine
SMILESC/C=N/Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12
InChIInChI=1S/C13H14N4O4/c1-4-14-7-8-5-9(17(18)19)6-10-11(8)16-13(21-3)12(15-10)20-2/h4-6H,7H2,1-3H3/b14-4+
InChIKeyUCFRZMUYDCDYHK-LNKIKWGQSA-N
MW290.28 g/mol
LogP2.15
Rot. Bonds5

About N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine

N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine (PubChem CID 18706780) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine.

Molecular Properties

Compound NameN-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine
PubChem CID18706780
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine
SMILESC/C=N/Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12
InChIInChI=1S/C13H14N4O4/c1-4-14-7-8-5-9(17(18)19)6-10-11(8)16-13(21-3)12(15-10)20-2/h4-6H,7H2,1-3H3/b14-4+
InChIKeyUCFRZMUYDCDYHK-LNKIKWGQSA-N
XLogP2.15
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine?
The IUPAC name of N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine (CID 18706780) is N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine.
What is the SMILES notation for N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine?
The canonical SMILES for N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine is C/C=N/Cc1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12.
What is the InChIKey of N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine?
The InChIKey is UCFRZMUYDCDYHK-LNKIKWGQSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-4-14-7-8-5-9(17(18)19)6-10-11(8)16-13(21-3)12(15-10)20-2/h4-6H,7H2,1-3H3/b14-4+.
What are the key properties of N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine?
N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine has a molecular weight of 290.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine is sourced from PubChem (CID 18706780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).