N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline

C21H17N3O2 — CID 102143298

IUPACN-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline
SMILESO=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)20-14-11-17(12-15-20)13-16-21(18-7-3-1-4-8-18)23-22-19-9-5-2-6-10-19/h1-16,22H/b16-13+,23-21+
InChIKeyCCSIQKBWEKKIHA-HRGKZCHQSA-N
MW343.39 g/mol
LogP5.12
Rot. Bonds6

About N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline

N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline (PubChem CID 102143298) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline
PubChem CID102143298
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC NameN-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline
SMILESO=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3O2/c25-24(26)20-14-11-17(12-15-20)13-16-21(18-7-3-1-4-8-18)23-22-19-9-5-2-6-10-19/h1-16,22H/b16-13+,23-21+
InChIKeyCCSIQKBWEKKIHA-HRGKZCHQSA-N
XLogP5.12
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline?
The IUPAC name of N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline (CID 102143298) is N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline is O=[N+]([O-])c1ccc(/C=C/C(=N\Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline?
The InChIKey is CCSIQKBWEKKIHA-HRGKZCHQSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-24(26)20-14-11-17(12-15-20)13-16-21(18-7-3-1-4-8-18)23-22-19-9-5-2-6-10-19/h1-16,22H/b16-13+,23-21+.
What are the key properties of N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline?
N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline has a molecular weight of 343.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]aniline is sourced from PubChem (CID 102143298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).