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

C16H17N3O2 — CID 115318365

IUPAC3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
SMILESCC1CNc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O2/c1-12-10-17-15-4-2-3-5-16(15)18(12)11-13-6-8-14(9-7-13)19(20)21/h2-9,12,17H,10-11H2,1H3
InChIKeyPHKRMSSCFHCNAL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.42
Rot. Bonds3

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

3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline (PubChem CID 115318365) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
PubChem CID115318365
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
SMILESCC1CNc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O2/c1-12-10-17-15-4-2-3-5-16(15)18(12)11-13-6-8-14(9-7-13)19(20)21/h2-9,12,17H,10-11H2,1H3
InChIKeyPHKRMSSCFHCNAL-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'}

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Related Compounds

4-benzyl-3-methyl-2,3-dihydro-1H-quinoxaline
CID 75481796
3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318541
4-[(3,5-difluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 105404987
4-[(2-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318440
4-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318441
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
4-[(E)-3-chloroprop-2-enyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318552
2-(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)acetamide
CID 115318363
3-methyl-4-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-quinoxaline
CID 115318590
4-[(2,5-dimethylphenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318390
4-(cyclopentylmethyl)-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318348
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 115318403

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline (CID 115318365) is 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline is CC1CNc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
The InChIKey is PHKRMSSCFHCNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-10-17-15-4-2-3-5-16(15)18(12)11-13-6-8-14(9-7-13)19(20)21/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline?
3-methyl-4-[(4-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-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 115318365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).