(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine

C12H15N3O3 — CID 10014947

IUPAC(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(/C(CN2CCCC2)=N\O)cc1
InChIInChI=1S/C12H15N3O3/c16-13-12(9-14-7-1-2-8-14)10-3-5-11(6-4-10)15(17)18/h3-6,16H,1-2,7-9H2/b13-12-
InChIKeyNCXNCWFDLGELCO-SEYXRHQNSA-N
MW249.27 g/mol
LogP1.87
Rot. Bonds4

About (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine

(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine (PubChem CID 10014947) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
PubChem CID10014947
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(/C(CN2CCCC2)=N\O)cc1
InChIInChI=1S/C12H15N3O3/c16-13-12(9-14-7-1-2-8-14)10-3-5-11(6-4-10)15(17)18/h3-6,16H,1-2,7-9H2/b13-12-
InChIKeyNCXNCWFDLGELCO-SEYXRHQNSA-N
XLogP1.87
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine (CID 10014947) is (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine is O=[N+]([O-])c1ccc(/C(CN2CCCC2)=N\O)cc1.
What is the InChIKey of (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine?
The InChIKey is NCXNCWFDLGELCO-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-13-12(9-14-7-1-2-8-14)10-3-5-11(6-4-10)15(17)18/h3-6,16H,1-2,7-9H2/b13-12-.
What are the key properties of (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine?
(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine has a molecular weight of 249.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine is sourced from PubChem (CID 10014947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).