N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride

C21H18ClN3O2 — CID 11617826

IUPACN-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1/C(=C/C=N/c1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H17N3O2.ClH/c25-24(26)21-14-8-7-13-19(21)20(23-18-11-5-2-6-12-18)15-16-22-17-9-3-1-4-10-17;/h1-16,23H;1H/b20-15-,22-16+;
InChIKeyNDTFONWIJUWPGX-KERKHADCSA-N
MW379.85 g/mol
LogP5.87
Rot. Bonds6

About N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride

N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride (PubChem CID 11617826) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride
PubChem CID11617826
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1/C(=C/C=N/c1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H17N3O2.ClH/c25-24(26)21-14-8-7-13-19(21)20(23-18-11-5-2-6-12-18)15-16-22-17-9-3-1-4-10-17;/h1-16,23H;1H/b20-15-,22-16+;
InChIKeyNDTFONWIJUWPGX-KERKHADCSA-N
XLogP5.87
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.87
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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Related Compounds

N-[(E)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline
CID 101386209
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CID 3736689
3-anilino-1-(2-nitrophenyl)but-2-en-1-one
CID 75609464
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CID 18931494
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benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
CID 9454763
3-deuterio-2-nitro-N-phenylbenzamide
CID 175816152
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CID 25179247
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride?
The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride (CID 11617826) is N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride.
What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride?
The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride is Cl.O=[N+]([O-])c1ccccc1/C(=C/C=N/c1ccccc1)Nc1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride?
The InChIKey is NDTFONWIJUWPGX-KERKHADCSA-N. The full InChI is InChI=1S/C21H17N3O2.ClH/c25-24(26)21-14-8-7-13-19(21)20(23-18-11-5-2-6-12-18)15-16-22-17-9-3-1-4-10-17;/h1-16,23H;1H/b20-15-,22-16+;.
What are the key properties of N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride?
N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-nitrophenyl)-3-phenyliminoprop-1-enyl]aniline;hydrochloride is sourced from PubChem (CID 11617826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).