4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline

C17H14N4O2 — CID 40606782

IUPAC4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C17H14N4O2/c22-21(23)17-9-5-15(6-10-17)19-18-13-14-3-7-16(8-4-14)20-11-1-2-12-20/h1-13,19H/b18-13-
InChIKeyOXOWARJQTRVLDP-AQTBWJFISA-N
MW306.33 g/mol
LogP3.83
Rot. Bonds5

About 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline

4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline (PubChem CID 40606782) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
PubChem CID40606782
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C17H14N4O2/c22-21(23)17-9-5-15(6-10-17)19-18-13-14-3-7-16(8-4-14)20-11-1-2-12-20/h1-13,19H/b18-13-
InChIKeyOXOWARJQTRVLDP-AQTBWJFISA-N
XLogP3.83
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-benzylideneamino]-4-nitroaniline
CID 6436771
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
methyl 4-[[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 74861828
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
CID 110506375
4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
CID 110842146
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline (CID 40606782) is 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline?
The InChIKey is OXOWARJQTRVLDP-AQTBWJFISA-N. The full InChI is InChI=1S/C17H14N4O2/c22-21(23)17-9-5-15(6-10-17)19-18-13-14-3-7-16(8-4-14)20-11-1-2-12-20/h1-13,19H/b18-13-.
What are the key properties of 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline?
4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline has a molecular weight of 306.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline is sourced from PubChem (CID 40606782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).