N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline

C16H14N4O4 — CID 5379027

IUPACN-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4/c21-19(22)12-8-9-15(16(10-12)20(23)24)18-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,18H,3,5,7H2/b17-14-
InChIKeyCZTQUALVXAKOOI-VKAVYKQESA-N
MW326.31 g/mol
LogP3.66
Rot. Bonds4

About N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline

N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline (PubChem CID 5379027) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
PubChem CID5379027
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC NameN-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4/c21-19(22)12-8-9-15(16(10-12)20(23)24)18-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,18H,3,5,7H2/b17-14-
InChIKeyCZTQUALVXAKOOI-VKAVYKQESA-N
XLogP3.66
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.66
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

4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6301213
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
4-[2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3561727
2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 4988053
4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3885583
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
CID 165344798
N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
CID 9059234
N-(2,3-dihydroinden-1-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3633570
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-(4-nitrophenyl)acetamide
CID 98192372
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline (CID 5379027) is N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline?
The InChIKey is CZTQUALVXAKOOI-VKAVYKQESA-N. The full InChI is InChI=1S/C16H14N4O4/c21-19(22)12-8-9-15(16(10-12)20(23)24)18-17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,18H,3,5,7H2/b17-14-.
What are the key properties of N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline?
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline has a molecular weight of 326.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 5379027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).