methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate

C17H24N4O6 — CID 177458536

IUPACmethyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@](C)(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H24N4O6/c1-11(2)17(4,16(22)27-5)9-8-12(3)18-19-14-7-6-13(20(23)24)10-15(14)21(25)26/h6-7,10-11,19H,8-9H2,1-5H3/b18-12+/t17-/m1/s1
InChIKeyHAMQFGCTTRNEOA-YPOUMIDOSA-N
MW380.40 g/mol
LogP3.91
Rot. Bonds9

About methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate

methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate (PubChem CID 177458536) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
PubChem CID177458536
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Namemethyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@](C)(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H24N4O6/c1-11(2)17(4,16(22)27-5)9-8-12(3)18-19-14-7-6-13(20(23)24)10-15(14)21(25)26/h6-7,10-11,19H,8-9H2,1-5H3/b18-12+/t17-/m1/s1
InChIKeyHAMQFGCTTRNEOA-YPOUMIDOSA-N
XLogP3.91
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.91
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'}

Analyze methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
CID 177405616
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
CID 3785049
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate?
The IUPAC name of methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate (CID 177458536) is methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate.
What is the SMILES notation for methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate?
The canonical SMILES for methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate is COC(=O)[C@](C)(CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate?
The InChIKey is HAMQFGCTTRNEOA-YPOUMIDOSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-11(2)17(4,16(22)27-5)9-8-12(3)18-19-14-7-6-13(20(23)24)10-15(14)21(25)26/h6-7,10-11,19H,8-9H2,1-5H3/b18-12+/t17-/m1/s1.
What are the key properties of methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate?
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate has a molecular weight of 380.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 177458536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).