cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C23H17N3O4 — CID 6143330

IUPACcyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESN#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C23H17N3O4/c24-12-13-30-23(27)21-18-5-1-2-7-20(18)25-22-16(4-3-6-19(21)22)14-15-8-10-17(11-9-15)26(28)29/h1-2,5,7-11,14H,3-4,6,13H2/b16-14+
InChIKeyFJXLIHAWHSAIDO-JQIJEIRASA-N
MW399.41 g/mol
LogP4.70
Rot. Bonds4

About cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6143330) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Namecyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID6143330
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Namecyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESN#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C23H17N3O4/c24-12-13-30-23(27)21-18-5-1-2-7-20(18)25-22-16(4-3-6-19(21)22)14-15-8-10-17(11-9-15)26(28)29/h1-2,5,7-11,14H,3-4,6,13H2/b16-14+
InChIKeyFJXLIHAWHSAIDO-JQIJEIRASA-N
XLogP4.70
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320
2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5041914
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
cyanomethyl (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6535732
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
2-hydroxyethyl (4E)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 24518159
[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5233597
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6084226
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4832048

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 6143330) is cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is N#CCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is FJXLIHAWHSAIDO-JQIJEIRASA-N. The full InChI is InChI=1S/C23H17N3O4/c24-12-13-30-23(27)21-18-5-1-2-7-20(18)25-22-16(4-3-6-19(21)22)14-15-8-10-17(11-9-15)26(28)29/h1-2,5,7-11,14H,3-4,6,13H2/b16-14+.
What are the key properties of cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6143330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).