N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline

C17H12N4O4 — CID 90470398

IUPACN-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=c2\ccccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O4/c22-20(23)13-9-10-16(17(11-13)21(24)25)19-18-15-8-4-2-6-12-5-1-3-7-14(12)15/h1-11,19H/b18-15+
InChIKeyBRMVJNMHCPERGY-OBGWFSINSA-N
MW336.31 g/mol
LogP3.58
Rot. Bonds4

About N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline

N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline (PubChem CID 90470398) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
PubChem CID90470398
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC NameN-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=c2\ccccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O4/c22-20(23)13-9-10-16(17(11-13)21(24)25)19-18-15-8-4-2-6-12-5-1-3-7-14(12)15/h1-11,19H/b18-15+
InChIKeyBRMVJNMHCPERGY-OBGWFSINSA-N
XLogP3.58
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline
CID 98526847
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-(dideuteriomethylideneamino)-2,4-dinitroaniline
CID 100938407
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline (CID 90470398) is N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=c2\ccccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline?
The InChIKey is BRMVJNMHCPERGY-OBGWFSINSA-N. The full InChI is InChI=1S/C17H12N4O4/c22-20(23)13-9-10-16(17(11-13)21(24)25)19-18-15-8-4-2-6-12-5-1-3-7-14(12)15/h1-11,19H/b18-15+.
What are the key properties of N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline?
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline has a molecular weight of 336.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 90470398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).