N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline

C22H14N10O11 — CID 98535362

IUPACN-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
SMILES[H]/N=C1\O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H14N10O11/c23-22-20(27-25-16-8-6-14(30(37)38)10-18(16)32(41)42)19(21(43-22)11-1-3-12(4-2-11)28(33)34)26-24-15-7-5-13(29(35)36)9-17(15)31(39)40/h1-10,21,23-25H/b23-22-,26-19+,27-20+/t21-/m1/s1
InChIKeyCKEVDKUWHABRCA-IUIMIWPESA-N
MW594.41 g/mol
LogP4.21
Rot. Bonds10

About N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline

N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline (PubChem CID 98535362) has the molecular formula C22H14N10O11 and a molecular weight of 594.41 g/mol. Its IUPAC name is N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
PubChem CID98535362
Molecular FormulaC22H14N10O11
Molecular Weight594.41 g/mol
Exact Mass594.08
IUPAC NameN-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
SMILES[H]/N=C1\O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H14N10O11/c23-22-20(27-25-16-8-6-14(30(37)38)10-18(16)32(41)42)19(21(43-22)11-1-3-12(4-2-11)28(33)34)26-24-15-7-5-13(29(35)36)9-17(15)31(39)40/h1-10,21,23-25H/b23-22-,26-19+,27-20+/t21-/m1/s1
InChIKeyCKEVDKUWHABRCA-IUIMIWPESA-N
XLogP4.21
TPSA297.56 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.41
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

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Related Compounds

N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(3-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline
CID 6418398
[[(2S,4E)-4-(carbamothioylhydrazinylidene)-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]thiourea
CID 125115576
N-[[5-imino-2-(4-nitrophenyl)-4-(pyridine-4-carbonylhydrazinylidene)oxolan-3-ylidene]amino]pyridine-4-carboxamide
CID 6818199
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
3-(1,3-benzodioxol-5-yl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2,3-dihydrochromen-7-ol
CID 136619284
N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
N-(dideuteriomethylideneamino)-2,4-dinitroaniline
CID 100938407
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline (CID 98535362) is N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline is [H]/N=C1\O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is CKEVDKUWHABRCA-IUIMIWPESA-N. The full InChI is InChI=1S/C22H14N10O11/c23-22-20(27-25-16-8-6-14(30(37)38)10-18(16)32(41)42)19(21(43-22)11-1-3-12(4-2-11)28(33)34)26-24-15-7-5-13(29(35)36)9-17(15)31(39)40/h1-10,21,23-25H/b23-22-,26-19+,27-20+/t21-/m1/s1.
What are the key properties of N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 594.41 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-5-imino-2-(4-nitrophenyl)oxolan-3-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 98535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).