(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol

C16H15ClN4O5 — CID 102397007

IUPAC(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol
SMILESCC(O)C/C(=N\Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15ClN4O5/c1-10(22)7-14(11-5-3-2-4-6-11)18-19-16-13(17)8-12(20(23)24)9-15(16)21(25)26/h2-6,8-10,19,22H,7H2,1H3/b18-14+
InChIKeyQUYBRTBWUJLEAV-NBVRZTHBSA-N
MW378.77 g/mol
LogP3.74
Rot. Bonds7

About (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol

(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol (PubChem CID 102397007) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol
PubChem CID102397007
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol
SMILESCC(O)C/C(=N\Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15ClN4O5/c1-10(22)7-14(11-5-3-2-4-6-11)18-19-16-13(17)8-12(20(23)24)9-15(16)21(25)26/h2-6,8-10,19,22H,7H2,1H3/b18-14+
InChIKeyQUYBRTBWUJLEAV-NBVRZTHBSA-N
XLogP3.74
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.74
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

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
N-[(E)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 45045290
N-[(Z)-[1-(4-chlorophenyl)-2-pyridin-1-ium-1-ylethylidene]amino]-2,4-dinitroaniline
CID 6048573

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol?
The IUPAC name of (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol (CID 102397007) is (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol.
What is the SMILES notation for (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol?
The canonical SMILES for (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol is CC(O)C/C(=N\Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol?
The InChIKey is QUYBRTBWUJLEAV-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-10(22)7-14(11-5-3-2-4-6-11)18-19-16-13(17)8-12(20(23)24)9-15(16)21(25)26/h2-6,8-10,19,22H,7H2,1H3/b18-14+.
What are the key properties of (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol?
(4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol has a molecular weight of 378.77 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-4,6-dinitrophenyl)hydrazinylidene]-4-phenylbutan-2-ol is sourced from PubChem (CID 102397007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).