(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one

C16H20N4O6 — CID 177405616

IUPAC(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
SMILESC/C(CC[C@@H]1CC(=O)OC1(C)C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O6/c1-10(4-5-11-8-15(21)26-16(11,2)3)17-18-13-7-6-12(19(22)23)9-14(13)20(24)25/h6-7,9,11,18H,4-5,8H2,1-3H3/b17-10+/t11-/m1/s1
InChIKeyWAZJJMUPVAZFFO-JDAJCMJVSA-N
MW364.36 g/mol
LogP3.41
Rot. Bonds7

About (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one

(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one (PubChem CID 177405616) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
PubChem CID177405616
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
SMILESC/C(CC[C@@H]1CC(=O)OC1(C)C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O6/c1-10(4-5-11-8-15(21)26-16(11,2)3)17-18-13-7-6-12(19(22)23)9-14(13)20(24)25/h6-7,9,11,18H,4-5,8H2,1-3H3/b17-10+/t11-/m1/s1
InChIKeyWAZJJMUPVAZFFO-JDAJCMJVSA-N
XLogP3.41
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.41
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

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
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
CID 3785049
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea
CID 177427437
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
4-[4-[(2,4-dinitrophenyl)hydrazinylidene]-2-hydroxy-3,3-dimethylpentyl]piperidine-2,6-dione
CID 131855140
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one?
The IUPAC name of (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one (CID 177405616) is (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one?
The canonical SMILES for (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one is C/C(CC[C@@H]1CC(=O)OC1(C)C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one?
The InChIKey is WAZJJMUPVAZFFO-JDAJCMJVSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-10(4-5-11-8-15(21)26-16(11,2)3)17-18-13-7-6-12(19(22)23)9-14(13)20(24)25/h6-7,9,11,18H,4-5,8H2,1-3H3/b17-10+/t11-/m1/s1.
What are the key properties of (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one?
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one has a molecular weight of 364.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 177405616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).