(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one

C13H15N5O4 — CID 135822555

IUPAC(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one
SMILESCN1C(=O)C(=N/Nc2ccccc2[N+](=O)[O-])/C(=N/O)C1(C)C
InChIInChI=1S/C13H15N5O4/c1-13(2)11(16-20)10(12(19)17(13)3)15-14-8-6-4-5-7-9(8)18(21)22/h4-7,14,20H,1-3H3/b15-10+,16-11-
InChIKeyPGIXHBUNQIAKJM-AXOLISODSA-N
MW305.29 g/mol
LogP1.44
Rot. Bonds3

About (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one

(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one (PubChem CID 135822555) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one
PubChem CID135822555
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one
SMILESCN1C(=O)C(=N/Nc2ccccc2[N+](=O)[O-])/C(=N/O)C1(C)C
InChIInChI=1S/C13H15N5O4/c1-13(2)11(16-20)10(12(19)17(13)3)15-14-8-6-4-5-7-9(8)18(21)22/h4-7,14,20H,1-3H3/b15-10+,16-11-
InChIKeyPGIXHBUNQIAKJM-AXOLISODSA-N
XLogP1.44
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl N-(2-nitrophenyl)propanehydrazonate
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2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one?
The IUPAC name of (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one (CID 135822555) is (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one?
The canonical SMILES for (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one is CN1C(=O)C(=N/Nc2ccccc2[N+](=O)[O-])/C(=N/O)C1(C)C.
What is the InChIKey of (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one?
The InChIKey is PGIXHBUNQIAKJM-AXOLISODSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-13(2)11(16-20)10(12(19)17(13)3)15-14-8-6-4-5-7-9(8)18(21)22/h4-7,14,20H,1-3H3/b15-10+,16-11-.
What are the key properties of (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one?
(3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one has a molecular weight of 305.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-4-hydroxyimino-1,5,5-trimethyl-3-[(2-nitrophenyl)hydrazinylidene]pyrrolidin-2-one is sourced from PubChem (CID 135822555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).