N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

C21H24FN5O4 — CID 50861333

About N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 50861333) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• PubChem CID: 50861333
• Molecular Formula: C21H24FN5O4
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.18
• IUPAC Name: N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• SMILES: CCN1c2cc(F)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C
• InChI: InChI=1S/C21H24FN5O4/c1-5-25-19-10-17(22)14(8-16(19)13(2)11-21(25,3)4)12-23-24-18-7-6-15(26(28)29)9-20(18)27(30)31/h6-10,12-13,24H,5,11H2,1-4H3/b23-12-
• InChIKey: MXGOXTQCMYQGFQ-FMCGGJTJSA-N
• XLogP: 5.20
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (CID 50861333) is N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is CCN1c2cc(F)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C.

What is the InChIKey of N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The InChIKey is MXGOXTQCMYQGFQ-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-5-25-19-10-17(22)14(8-16(19)13(2)11-21(25,3)4)12-23-24-18-7-6-15(26(28)29)9-20(18)27(30)31/h6-10,12-13,24H,5,11H2,1-4H3/b23-12-.

What are the key properties of N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 429.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 50861333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).