4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol

C16H17N3O3 — CID 135683117

IUPAC4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
SMILESCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(C)c1
InChIInChI=1S/C16H17N3O3/c1-3-15(12-4-9-16(20)11(2)10-12)18-17-13-5-7-14(8-6-13)19(21)22/h4-10,17,20H,3H2,1-2H3/b18-15+
InChIKeyLMJLZORZAMKCPR-OBGWFSINSA-N
MW299.33 g/mol
LogP3.84
Rot. Bonds5

About 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol

4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol (PubChem CID 135683117) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
PubChem CID135683117
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
SMILESCC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(C)c1
InChIInChI=1S/C16H17N3O3/c1-3-15(12-4-9-16(20)11(2)10-12)18-17-13-5-7-14(8-6-13)19(21)22/h4-10,17,20H,3H2,1-2H3/b18-15+
InChIKeyLMJLZORZAMKCPR-OBGWFSINSA-N
XLogP3.84
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
[1-(4-hydroxy-3-methylphenyl)propylideneamino]urea
CID 4087123
5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol
CID 136886762
3-[(4-nitrophenyl)hydrazinylidene]-1,3-diphenylpropan-1-one
CID 4509710
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 135736270
5-[C-ethyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]-2-methylphenol
CID 159478248
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
4-[(2Z)-2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]benzoic acid
CID 136713353
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol?
The IUPAC name of 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol (CID 135683117) is 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol.
What is the SMILES notation for 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol?
The canonical SMILES for 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol is CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol?
The InChIKey is LMJLZORZAMKCPR-OBGWFSINSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-15(12-4-9-16(20)11(2)10-12)18-17-13-5-7-14(8-6-13)19(21)22/h4-10,17,20H,3H2,1-2H3/b18-15+.
What are the key properties of 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol?
4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol has a molecular weight of 299.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol is sourced from PubChem (CID 135683117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).