(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene

C21H20N4O2 — CID 57323345

IUPAC(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene
SMILESCCC1(C)Cc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c3cccc(c23)N1
InChIInChI=1S/C21H20N4O2/c1-3-21(2)13-14-7-12-18(17-5-4-6-19(22-21)20(14)17)24-23-15-8-10-16(11-9-15)25(26)27/h4-12,22H,3,13H2,1-2H3/b24-23+
InChIKeyRQMRALPRGSPGLZ-WCWDXBQESA-N
MW360.42 g/mol
LogP6.30
Rot. Bonds4

About (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene

(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene (PubChem CID 57323345) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene
PubChem CID57323345
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene
SMILESCCC1(C)Cc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c3cccc(c23)N1
InChIInChI=1S/C21H20N4O2/c1-3-21(2)13-14-7-12-18(17-5-4-6-19(22-21)20(14)17)24-23-15-8-10-16(11-9-15)25(26)27/h4-12,22H,3,13H2,1-2H3/b24-23+
InChIKeyRQMRALPRGSPGLZ-WCWDXBQESA-N
XLogP6.30
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene?
The IUPAC name of (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene (CID 57323345) is (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene.
What is the SMILES notation for (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene?
The canonical SMILES for (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene is CCC1(C)Cc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c3cccc(c23)N1.
What is the InChIKey of (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene?
The InChIKey is RQMRALPRGSPGLZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-21(2)13-14-7-12-18(17-5-4-6-19(22-21)20(14)17)24-23-15-8-10-16(11-9-15)25(26)27/h4-12,22H,3,13H2,1-2H3/b24-23+.
What are the key properties of (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene?
(2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene has a molecular weight of 360.42 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-methyl-1,3-dihydrobenzo[de]quinolin-6-yl)-(4-nitrophenyl)diazene is sourced from PubChem (CID 57323345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).