1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine

C21H22ClN3O2 — CID 50867269

IUPAC1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine
SMILESCCN1c2cc(Cl)c(/C=N/c3cccc([N+](=O)[O-])c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C21H22ClN3O2/c1-5-24-20-11-19(22)15(9-18(20)14(2)12-21(24,3)4)13-23-16-7-6-8-17(10-16)25(26)27/h6-13H,5H2,1-4H3/b23-13+
InChIKeyZLZYDFMYNOQTAO-YDZHTSKRSA-N
MW383.88 g/mol
LogP6.02
Rot. Bonds4

About 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine

1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine (PubChem CID 50867269) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine
PubChem CID50867269
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine
SMILESCCN1c2cc(Cl)c(/C=N/c3cccc([N+](=O)[O-])c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C21H22ClN3O2/c1-5-24-20-11-19(22)15(9-18(20)14(2)12-21(24,3)4)13-23-16-7-6-8-17(10-16)25(26)27/h6-13H,5H2,1-4H3/b23-13+
InChIKeyZLZYDFMYNOQTAO-YDZHTSKRSA-N
XLogP6.02
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50867062
N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866862
1-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-N-(3-fluorophenyl)methanimine
CID 50865168
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50866276
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50866984
1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-N-(3-methylphenyl)methanimine
CID 50867977
1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50867566
5-chloro-2-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]phenol
CID 50867273
N-(3-chloro-4-methylphenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867183
N-(4-chlorophenyl)-1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methanimine
CID 50866985
N-(3-bromophenyl)-1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50868279
N-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methanimine
CID 50868677

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The IUPAC name of 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine (CID 50867269) is 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine.
What is the SMILES notation for 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The canonical SMILES for 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine is CCN1c2cc(Cl)c(/C=N/c3cccc([N+](=O)[O-])c3)cc2C(C)=CC1(C)C.
What is the InChIKey of 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
The InChIKey is ZLZYDFMYNOQTAO-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-5-24-20-11-19(22)15(9-18(20)14(2)12-21(24,3)4)13-23-16-7-6-8-17(10-16)25(26)27/h6-13H,5H2,1-4H3/b23-13+.
What are the key properties of 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine?
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine has a molecular weight of 383.88 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine is sourced from PubChem (CID 50867269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).