N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline

C21H16N4O4 — CID 2826807

IUPACN-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(C=Cc2ccccc2)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
InChIKeyDOFSKZGGZIADCE-UHFFFAOYSA-N
MW388.38 g/mol
LogP5.03
Rot. Bonds7

About N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline

N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline (PubChem CID 2826807) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline
PubChem CID2826807
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC NameN-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C(C=Cc2ccccc2)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
InChIKeyDOFSKZGGZIADCE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline (CID 2826807) is N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=C(C=Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline?
The InChIKey is DOFSKZGGZIADCE-UHFFFAOYSA-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.
What are the key properties of N-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline?
N-(1,3-diphenylprop-2-enylideneamino)-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-(1,3-diphenylprop-2-enylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 2826807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).