5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

C28H29N3O2 — CID 19590346

IUPAC5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCCCCCc1ccc(C2=Nc3cc(C)c(C)cc3N3C2C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-4-5-6-7-20-8-10-21(11-9-20)26-28-27(22-12-14-23(15-13-22)31(32)33)30(28)25-17-19(3)18(2)16-24(25)29-26/h8-17,27-28H,4-7H2,1-3H3
InChIKeyFDMHQIIJUYLFAI-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.01
Rot. Bonds7

About 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline

5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (PubChem CID 19590346) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.

Molecular Properties

Compound Name5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
PubChem CID19590346
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
SMILESCCCCCc1ccc(C2=Nc3cc(C)c(C)cc3N3C2C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29N3O2/c1-4-5-6-7-20-8-10-21(11-9-20)26-28-27(22-12-14-23(15-13-22)31(32)33)30(28)25-17-19(3)18(2)16-24(25)29-26/h8-17,27-28H,4-7H2,1-3H3
InChIKeyFDMHQIIJUYLFAI-UHFFFAOYSA-N
XLogP7.01
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,1aR)-2-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-1-(4-nitrophenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 27307962
1-(4-nitrophenyl)-5-phenyl-2-(4-phenylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline
CID 102275823
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
CID 20534914
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The IUPAC name of 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline (CID 19590346) is 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline.
What is the SMILES notation for 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The canonical SMILES for 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is CCCCCc1ccc(C2=Nc3cc(C)c(C)cc3N3C2C3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
The InChIKey is FDMHQIIJUYLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-4-5-6-7-20-8-10-21(11-9-20)26-28-27(22-12-14-23(15-13-22)31(32)33)30(28)25-17-19(3)18(2)16-24(25)29-26/h8-17,27-28H,4-7H2,1-3H3.
What are the key properties of 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline?
5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline has a molecular weight of 439.56 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-(4-nitrophenyl)-2-(4-pentylphenyl)-1,1a-dihydroazirino[1,2-a]quinoxaline is sourced from PubChem (CID 19590346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).