(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one

C12H13N3O4 — CID 5337667

IUPAC(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one
SMILESCC1(C)COC(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4/c1-12(2)7-19-11(16)10(12)14-13-8-3-5-9(6-4-8)15(17)18/h3-6,13H,7H2,1-2H3/b14-10-
InChIKeyYKILWZUEYPZXSF-UVTDQMKNSA-N
MW263.25 g/mol
LogP1.95
Rot. Bonds3

About (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one

(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one (PubChem CID 5337667) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one
PubChem CID5337667
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one
SMILESCC1(C)COC(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O4/c1-12(2)7-19-11(16)10(12)14-13-8-3-5-9(6-4-8)15(17)18/h3-6,13H,7H2,1-2H3/b14-10-
InChIKeyYKILWZUEYPZXSF-UVTDQMKNSA-N
XLogP1.95
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3Z)-3-[(4-nitrophenyl)hydrazinylidene]inden-1-one
CID 6251364
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
4,7,7-trimethyl-N-(4-nitrophenyl)-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730861
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]-4-nitroaniline
CID 101015123
5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 135416195
(2Z,5E)-5-[(4-nitrophenyl)methylidene]-2-(phenylhydrazinylidene)-1,3-thiazolidin-4-one
CID 136913826
4,7,7-trimethyl-N-naphthalen-1-yl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4730842
methyl 2-[[4,7,7-trimethyl-3-[(4-nitrophenyl)hydrazinylidene]-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 4730844
N-[(E)-butylideneamino]-4-nitroaniline
CID 11095804
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771

Frequently Asked Questions

What is the IUPAC name of (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one?
The IUPAC name of (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one (CID 5337667) is (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one.
What is the SMILES notation for (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one?
The canonical SMILES for (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one is CC1(C)COC(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one?
The InChIKey is YKILWZUEYPZXSF-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2)7-19-11(16)10(12)14-13-8-3-5-9(6-4-8)15(17)18/h3-6,13H,7H2,1-2H3/b14-10-.
What are the key properties of (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one?
(3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one has a molecular weight of 263.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,4-dimethyl-3-[(4-nitrophenyl)hydrazinylidene]oxolan-2-one is sourced from PubChem (CID 5337667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).