2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline

C17H16N4O4 — CID 90482633

IUPAC2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4/c22-20(23)15-8-9-16(17(11-15)21(24)25)19-18-14-7-3-6-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-9,11,19H,3,6-7,10H2/b18-14+
InChIKeyJVOZWVFVPPEZKP-NBVRZTHBSA-N
MW340.34 g/mol
LogP3.85
Rot. Bonds4

About 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline

2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline (PubChem CID 90482633) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
PubChem CID90482633
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4/c22-20(23)15-8-9-16(17(11-15)21(24)25)19-18-14-7-3-6-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-9,11,19H,3,6-7,10H2/b18-14+
InChIKeyJVOZWVFVPPEZKP-NBVRZTHBSA-N
XLogP3.85
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.85
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)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
CID 7347569
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
CID 139042153
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline (CID 90482633) is 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C2\CCCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline?
The InChIKey is JVOZWVFVPPEZKP-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-20(23)15-8-9-16(17(11-15)21(24)25)19-18-14-7-3-6-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-9,11,19H,3,6-7,10H2/b18-14+.
What are the key properties of 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline?
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline has a molecular weight of 340.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline is sourced from PubChem (CID 90482633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).