2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol

C17H19N3O3 — CID 137100856

IUPAC2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H19N3O3/c1-17(2,3)15-6-4-5-12(16(15)21)11-18-19-13-7-9-14(10-8-13)20(22)23/h4-11,19,21H,1-3H3/b18-11+
InChIKeyLHDGJVDOLQFTDS-WOJGMQOQSA-N
MW313.36 g/mol
LogP4.04
Rot. Bonds4

About 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol

2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol (PubChem CID 137100856) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
PubChem CID137100856
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H19N3O3/c1-17(2,3)15-6-4-5-12(16(15)21)11-18-19-13-7-9-14(10-8-13)20(22)23/h4-11,19,21H,1-3H3/b18-11+
InChIKeyLHDGJVDOLQFTDS-WOJGMQOQSA-N
XLogP4.04
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-Hydroxybenzaldehyde (4-nitrophenyl)hydrazone
CID 135509553
3-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}benzene-1,2-diol
CID 135403136
2-{1-[(2-Nitro-phenyl)-hydrazono]-ethyl}-phenol
CID 135537585
3-Hydroxybenzaldehyde (4-nitrophenyl)hydrazone
CID 9599641
(1E)-1-(4-hydroxyphenyl)ethanone (4-nitrophenyl)hydrazone
CID 135440580
2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
CID 135519867
4-Bromo-2-tert-butyl-6-[[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135971362
4-Hydroxybenzaldehyde, 4-nitrophenylhydrazone
CID 135620071
2-Hydroxy-5-nitrobenzaldehyde phenylhydrazone
CID 86261386
4-nitro-2-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}phenol
CID 135403141
2-Hydroxybenzaldehyde 2,4-dinitrophenylhydrazone
CID 135441756
2-Hydroxy-1-naphthaldehyde (4-nitrophenyl)hydrazone
CID 135400357

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol (CID 137100856) is 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol is CC(C)(C)c1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol?
The InChIKey is LHDGJVDOLQFTDS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)15-6-4-5-12(16(15)21)11-18-19-13-7-9-14(10-8-13)20(22)23/h4-11,19,21H,1-3H3/b18-11+.
What are the key properties of 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol?
2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol has a molecular weight of 313.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).