N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline

C20H16N4O4 — CID 592493

IUPACN-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H16N4O4/c1-12(16-9-7-14-6-5-13-3-2-4-17(16)20(13)14)21-22-18-10-8-15(23(25)26)11-19(18)24(27)28/h2-4,7-11,22H,5-6H2,1H3
InChIKeyFLDKFOKGYYDZQK-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.59
Rot. Bonds5

About N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline

N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 592493) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
PubChem CID592493
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC NameN-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H16N4O4/c1-12(16-9-7-14-6-5-13-3-2-4-17(16)20(13)14)21-22-18-10-8-15(23(25)26)11-19(18)24(27)28/h2-4,7-11,22H,5-6H2,1H3
InChIKeyFLDKFOKGYYDZQK-UHFFFAOYSA-N
XLogP4.59
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6041104
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768
N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 139059058
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline (CID 592493) is N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline is CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is FLDKFOKGYYDZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12(16-9-7-14-6-5-13-3-2-4-17(16)20(13)14)21-22-18-10-8-15(23(25)26)11-19(18)24(27)28/h2-4,7-11,22H,5-6H2,1H3.
What are the key properties of N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline?
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 376.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 592493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).