12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine

C25H16N2O2 — CID 6526683

IUPAC12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
SMILESO=[N+]([O-])c1cccc(/C=C/c2c3ccccc3nc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H16N2O2/c28-27(29)19-8-5-6-17(16-19)12-14-22-21-10-3-4-11-23(21)26-24-15-13-18-7-1-2-9-20(18)25(22)24/h1-16H/b14-12+
InChIKeyWZXJSFAVJKKAQH-WYMLVPIESA-N
MW376.42 g/mol
LogP6.62
Rot. Bonds3

About 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine

12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine (PubChem CID 6526683) has the molecular formula C25H16N2O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine.

Molecular Properties

Compound Name12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
PubChem CID6526683
Molecular FormulaC25H16N2O2
Molecular Weight376.42 g/mol
Exact Mass376.12
IUPAC Name12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
SMILESO=[N+]([O-])c1cccc(/C=C/c2c3ccccc3nc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H16N2O2/c28-27(29)19-8-5-6-17(16-19)12-14-22-21-10-3-4-11-23(21)26-24-15-13-18-7-1-2-9-20(18)25(22)24/h1-16H/b14-12+
InChIKeyWZXJSFAVJKKAQH-WYMLVPIESA-N
XLogP6.62
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-2-(3-nitrophenyl)ethenyl]benzo[c]acridine
CID 6526686
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
4-[(E)-2-(3-nitrophenyl)ethenyl]cinnoline
CID 21118397
1-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]naphthalene
CID 100934830
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
3-(3-nitrophenyl)-1-(4-nitrophenyl)benzo[f]quinoline
CID 25208156
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352

Frequently Asked Questions

What is the IUPAC name of 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine?
The IUPAC name of 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine (CID 6526683) is 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine.
What is the SMILES notation for 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine?
The canonical SMILES for 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine is O=[N+]([O-])c1cccc(/C=C/c2c3ccccc3nc3ccc4ccccc4c23)c1.
What is the InChIKey of 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine?
The InChIKey is WZXJSFAVJKKAQH-WYMLVPIESA-N. The full InChI is InChI=1S/C25H16N2O2/c28-27(29)19-8-5-6-17(16-19)12-14-22-21-10-3-4-11-23(21)26-24-15-13-18-7-1-2-9-20(18)25(22)24/h1-16H/b14-12+.
What are the key properties of 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine?
12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine has a molecular weight of 376.42 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine is sourced from PubChem (CID 6526683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).