N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline

C36H34Cl2N8O8 — CID 139042153

IUPACN-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C18H17ClN4O4/c2*19-12-18(13-5-2-1-3-6-13)10-4-7-17(18)21-20-15-9-8-14(22(24)25)11-16(15)23(26)27/h2*1-3,5-6,8-9,11,20H,4,7,10,12H2/b2*21-17+/t2*18-/m00/s1
InChIKeyWGVSQKSDIPUVIL-ARRQNAJISA-N
MW777.62 g/mol
LogP9.26
Rot. Bonds12

About N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline

N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline (PubChem CID 139042153) has the molecular formula C36H34Cl2N8O8 and a molecular weight of 777.62 g/mol. Its IUPAC name is N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
PubChem CID139042153
Molecular FormulaC36H34Cl2N8O8
Molecular Weight777.62 g/mol
Exact Mass776.19
IUPAC NameN-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/2C18H17ClN4O4/c2*19-12-18(13-5-2-1-3-6-13)10-4-7-17(18)21-20-15-9-8-14(22(24)25)11-16(15)23(26)27/h2*1-3,5-6,8-9,11,20H,4,7,10,12H2/b2*21-17+/t2*18-/m00/s1
InChIKeyWGVSQKSDIPUVIL-ARRQNAJISA-N
XLogP9.26
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.62
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-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

(1R,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylcyclopentane-1-carboxylic acid
CID 7347569
trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
CID 124866719
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
N-[(E)-(3,3-diphenyl-2-benzothiophen-1-ylidene)amino]-2,4-dinitroaniline
CID 6165490
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline (CID 139042153) is N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(N/N=C2\CCC[C@]2(CCl)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline?
The InChIKey is WGVSQKSDIPUVIL-ARRQNAJISA-N. The full InChI is InChI=1S/2C18H17ClN4O4/c2*19-12-18(13-5-2-1-3-6-13)10-4-7-17(18)21-20-15-9-8-14(22(24)25)11-16(15)23(26)27/h2*1-3,5-6,8-9,11,20H,4,7,10,12H2/b2*21-17+/t2*18-/m00/s1.
What are the key properties of N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline has a molecular weight of 777.62 g/mol, XLogP of 9.26, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-2-(chloromethyl)-2-phenylcyclopentylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 139042153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).