[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate

C24H28N4O6 — CID 94196506

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H28N4O6/c1-15(2)19-11-9-16(3)13-22(19)34-24(29)23(17-7-5-4-6-8-17)26-25-20-12-10-18(27(30)31)14-21(20)28(32)33/h4-8,10,12,14-16,19,22,25H,9,11,13H2,1-3H3/b26-23-/t16-,19-,22-/m1/s1
InChIKeyMLPGAKGZEUFMJF-KHMACZKSSA-N
MW468.51 g/mol
LogP5.32
Rot. Bonds8

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate (PubChem CID 94196506) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
PubChem CID94196506
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H28N4O6/c1-15(2)19-11-9-16(3)13-22(19)34-24(29)23(17-7-5-4-6-8-17)26-25-20-12-10-18(27(30)31)14-21(20)28(32)33/h4-8,10,12,14-16,19,22,25H,9,11,13H2,1-3H3/b26-23-/t16-,19-,22-/m1/s1
InChIKeyMLPGAKGZEUFMJF-KHMACZKSSA-N
XLogP5.32
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(S)-hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 11961806
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(1E,2R)-1-(1-adamantyl)-1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-ol
CID 7348549
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate (CID 94196506) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate?
The InChIKey is MLPGAKGZEUFMJF-KHMACZKSSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-15(2)19-11-9-16(3)13-22(19)34-24(29)23(17-7-5-4-6-8-17)26-25-20-12-10-18(27(30)31)14-21(20)28(32)33/h4-8,10,12,14-16,19,22,25H,9,11,13H2,1-3H3/b26-23-/t16-,19-,22-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate has a molecular weight of 468.51 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate is sourced from PubChem (CID 94196506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).