(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine

C12H15NO3 — CID 177384870

IUPAC(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine
SMILESO/N=C/[C@@H](CC1OCCO1)c1ccccc1
InChIInChI=1S/C12H15NO3/c14-13-9-11(8-12-15-6-7-16-12)10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/b13-9+/t11-/m1/s1
InChIKeyGNEKILWTNCLSAU-VSXLWIIGSA-N
MW221.26 g/mol
LogP1.99
Rot. Bonds4

About (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine

(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine (PubChem CID 177384870) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine
PubChem CID177384870
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine
SMILESO/N=C/[C@@H](CC1OCCO1)c1ccccc1
InChIInChI=1S/C12H15NO3/c14-13-9-11(8-12-15-6-7-16-12)10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/b13-9+/t11-/m1/s1
InChIKeyGNEKILWTNCLSAU-VSXLWIIGSA-N
XLogP1.99
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine (CID 177384870) is (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine is O/N=C/[C@@H](CC1OCCO1)c1ccccc1.
What is the InChIKey of (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine?
The InChIKey is GNEKILWTNCLSAU-VSXLWIIGSA-N. The full InChI is InChI=1S/C12H15NO3/c14-13-9-11(8-12-15-6-7-16-12)10-4-2-1-3-5-10/h1-5,9,11-12,14H,6-8H2/b13-9+/t11-/m1/s1.
What are the key properties of (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine?
(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine has a molecular weight of 221.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine is sourced from PubChem (CID 177384870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).