N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline

C21H16N4O4 — CID 6115999

IUPACN-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H/b13-11+,22-19-
InChIKeyDOFSKZGGZIADCE-QDRLFBGFSA-N
MW388.38 g/mol
LogP5.03
Rot. Bonds7

About N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline

N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline (PubChem CID 6115999) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline
PubChem CID6115999
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC NameN-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H/b13-11+,22-19-
InChIKeyDOFSKZGGZIADCE-QDRLFBGFSA-N
XLogP5.03
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 55.03
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

Cyclohexanone 2,4-dinitrophenylhydrazone
CID 74117
(2,4-dinitrophenyl)-[(E)-1,2,3-trimethylbutylideneamino]amine
CID 9589563
Phenylacetaldehyde (2,4-dinitrophenyl)hydrazone
CID 5352216
Benzophenone (2,4-Dinitrophenyl)Hydrazone
CID 221492
p-Tolualdehyde 2,4-Dinitrophenylhydrazone
CID 9561795
[(Z)-1,3-dimethylbutylideneamino]-(2,4-dinitrophenyl)amine
CID 5854931
(2Z)-1-(2-Nitrophenyl)-2-[1-(4-nitrophenyl)ethylidene]hydrazine
CID 5910291
Acetophenone 2,4-dinitrophenylhydrazone
CID 5378548
1-(2,4-Dinitrophenyl)-2-(4-methylpentan-2-ylidene)hydrazine
CID 221488
Nsc405263
CID 346901
Benzaldehyde, 2-methyl-, (2,4-dinitrophenyl)hydrazone
CID 9555686
2,4-dinitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 228112

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline (CID 6115999) is N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline?
The InChIKey is DOFSKZGGZIADCE-QDRLFBGFSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H/b13-11+,22-19-.
What are the key properties of N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline has a molecular weight of 388.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 6115999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).