N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline

C18H17N5O3 — CID 604520

IUPACN-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCOc3nc4ccccc4nc32)cc1
InChIInChI=1S/C18H17N5O3/c24-23(25)14-7-5-13(6-8-14)19-9-10-22-11-12-26-18-17(22)20-15-3-1-2-4-16(15)21-18/h1-8,19H,9-12H2
InChIKeyDDOGPNRYQMCWLT-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.85
Rot. Bonds5

About N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline

N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline (PubChem CID 604520) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline
PubChem CID604520
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCOc3nc4ccccc4nc32)cc1
InChIInChI=1S/C18H17N5O3/c24-23(25)14-7-5-13(6-8-14)19-9-10-22-11-12-26-18-17(22)20-15-3-1-2-4-16(15)21-18/h1-8,19H,9-12H2
InChIKeyDDOGPNRYQMCWLT-UHFFFAOYSA-N
XLogP2.85
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
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'}

Analyze N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline 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 N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline?
The IUPAC name of N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline (CID 604520) is N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCCN2CCOc3nc4ccccc4nc32)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline?
The InChIKey is DDOGPNRYQMCWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-23(25)14-7-5-13(6-8-14)19-9-10-22-11-12-26-18-17(22)20-15-3-1-2-4-16(15)21-18/h1-8,19H,9-12H2.
What are the key properties of N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline?
N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline has a molecular weight of 351.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-[1,4]oxazino[3,2-b]quinoxalin-4-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).