3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline

C16H17N3O2 — CID 115318541

IUPAC3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
SMILESCC1CNc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-12-10-17-14-7-3-5-9-16(14)18(12)11-13-6-2-4-8-15(13)19(20)21/h2-9,12,17H,10-11H2,1H3
InChIKeyLHRKEVMPNNGTME-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.42
Rot. Bonds3

About 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline

3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline (PubChem CID 115318541) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
PubChem CID115318541
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
SMILESCC1CNc2ccccc2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-12-10-17-14-7-3-5-9-16(14)18(12)11-13-6-2-4-8-15(13)19(20)21/h2-9,12,17H,10-11H2,1H3
InChIKeyLHRKEVMPNNGTME-UHFFFAOYSA-N
XLogP3.42
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318440
4-benzyl-3-methyl-2,3-dihydro-1H-quinoxaline
CID 75481796
4-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318390
3-[(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)methyl]pentan-3-ol
CID 114496646
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
4-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318441
6-hydroxy-4,4,5-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229702
6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
1-[(2-nitrophenyl)methyl]imidazolidin-2-one
CID 71758327
4-(2-ethylhexyl)-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318321
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
diethyl-[2-[(2R)-3-[(2-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]ethyl]azanium
CID 6919770

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline (CID 115318541) is 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline is CC1CNc2ccccc2N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The InChIKey is LHRKEVMPNNGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-10-17-14-7-3-5-9-16(14)18(12)11-13-6-2-4-8-15(13)19(20)21/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline has a molecular weight of 283.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 115318541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).