4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol

C16H14N4O5 — CID 135590960

IUPAC4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
SMILESCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccc(O)cc1
InChIInChI=1S/C16H14N4O5/c1-11(8-12-2-5-14(21)6-3-12)10-17-18-15-7-4-13(19(22)23)9-16(15)20(24)25/h2-10,18,21H,1H3/b11-8+,17-10+
InChIKeyCQWPAXATBNDBRV-VFOYLBQGSA-N
MW342.31 g/mol
LogP3.71
Rot. Bonds6

About 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol

4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol (PubChem CID 135590960) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
PubChem CID135590960
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
SMILESCC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccc(O)cc1
InChIInChI=1S/C16H14N4O5/c1-11(8-12-2-5-14(21)6-3-12)10-17-18-15-7-4-13(19(22)23)9-16(15)20(24)25/h2-10,18,21H,1H3/b11-8+,17-10+
InChIKeyCQWPAXATBNDBRV-VFOYLBQGSA-N
XLogP3.71
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-2,4-dinitroaniline
CID 129439911
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
CID 3312139
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-3-nitroaniline
CID 6908593
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149

Frequently Asked Questions

What is the IUPAC name of 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol?
The IUPAC name of 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol (CID 135590960) is 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol.
What is the SMILES notation for 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol?
The canonical SMILES for 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol is CC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccc(O)cc1.
What is the InChIKey of 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol?
The InChIKey is CQWPAXATBNDBRV-VFOYLBQGSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-11(8-12-2-5-14(21)6-3-12)10-17-18-15-7-4-13(19(22)23)9-16(15)20(24)25/h2-10,18,21H,1H3/b11-8+,17-10+.
What are the key properties of 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol?
4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol has a molecular weight of 342.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol is sourced from PubChem (CID 135590960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).