5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

C17H14N4O3 — CID 44581889

IUPAC5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILESO=[N+]([O-])c1ccccc1C1=[N+]([O-])c2ccccc2N2CCCN=C12
InChIInChI=1S/C17H14N4O3/c22-20-15-9-4-3-8-14(15)19-11-5-10-18-17(19)16(20)12-6-1-2-7-13(12)21(23)24/h1-4,6-9H,5,10-11H2
InChIKeyNDRKSFIXTFQWAU-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.85
Rot. Bonds2

About 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium

5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (PubChem CID 44581889) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.

Molecular Properties

Compound Name5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
PubChem CID44581889
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium
SMILESO=[N+]([O-])c1ccccc1C1=[N+]([O-])c2ccccc2N2CCCN=C12
InChIInChI=1S/C17H14N4O3/c22-20-15-9-4-3-8-14(15)19-11-5-10-18-17(19)16(20)12-6-1-2-7-13(12)21(23)24/h1-4,6-9H,5,10-11H2
InChIKeyNDRKSFIXTFQWAU-UHFFFAOYSA-N
XLogP2.85
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The IUPAC name of 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium (CID 44581889) is 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium.
What is the SMILES notation for 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The canonical SMILES for 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is O=[N+]([O-])c1ccccc1C1=[N+]([O-])c2ccccc2N2CCCN=C12.
What is the InChIKey of 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
The InChIKey is NDRKSFIXTFQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-20-15-9-4-3-8-14(15)19-11-5-10-18-17(19)16(20)12-6-1-2-7-13(12)21(23)24/h1-4,6-9H,5,10-11H2.
What are the key properties of 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium?
5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium has a molecular weight of 322.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-6-oxido-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-6-ium is sourced from PubChem (CID 44581889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).