3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline

C13H12N4O2 — CID 12808213

IUPAC3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline
SMILESNc1cc(/C=N/Nc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O2/c14-11-6-10(7-13(8-11)17(18)19)9-15-16-12-4-2-1-3-5-12/h1-9,16H,14H2/b15-9+
InChIKeyUJQABQVTJHXDBM-OQLLNIDSSA-N
MW256.27 g/mol
LogP2.62
Rot. Bonds4

About 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline

3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline (PubChem CID 12808213) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline.

Molecular Properties

Compound Name3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline
PubChem CID12808213
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline
SMILESNc1cc(/C=N/Nc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O2/c14-11-6-10(7-13(8-11)17(18)19)9-15-16-12-4-2-1-3-5-12/h1-9,16H,14H2/b15-9+
InChIKeyUJQABQVTJHXDBM-OQLLNIDSSA-N
XLogP2.62
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[3-nitro-5-[(Z)-(phenylhydrazinylidene)methyl]phenyl]acetamide
CID 6038554
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline?
The IUPAC name of 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline (CID 12808213) is 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline.
What is the SMILES notation for 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline?
The canonical SMILES for 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline is Nc1cc(/C=N/Nc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline?
The InChIKey is UJQABQVTJHXDBM-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-11-6-10(7-13(8-11)17(18)19)9-15-16-12-4-2-1-3-5-12/h1-9,16H,14H2/b15-9+.
What are the key properties of 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline?
3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline has a molecular weight of 256.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline is sourced from PubChem (CID 12808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).