(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine

C12H18NO4P — CID 14386234

IUPAC(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine
SMILESCCOP(=O)(OCC)/C(=N/O)c1ccc(C)cc1
InChIInChI=1S/C12H18NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-8-6-10(3)7-9-11/h6-9,14H,4-5H2,1-3H3/b13-12+
InChIKeyYBTMUKRCFPNMSM-OUKQBFOZSA-N
MW271.25 g/mol
LogP3.40
Rot. Bonds6

About (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine

(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine (PubChem CID 14386234) has the molecular formula C12H18NO4P and a molecular weight of 271.25 g/mol. Its IUPAC name is (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine
PubChem CID14386234
Molecular FormulaC12H18NO4P
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine
SMILESCCOP(=O)(OCC)/C(=N/O)c1ccc(C)cc1
InChIInChI=1S/C12H18NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-8-6-10(3)7-9-11/h6-9,14H,4-5H2,1-3H3/b13-12+
InChIKeyYBTMUKRCFPNMSM-OUKQBFOZSA-N
XLogP3.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine (CID 14386234) is (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine is CCOP(=O)(OCC)/C(=N/O)c1ccc(C)cc1.
What is the InChIKey of (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine?
The InChIKey is YBTMUKRCFPNMSM-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H18NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-8-6-10(3)7-9-11/h6-9,14H,4-5H2,1-3H3/b13-12+.
What are the key properties of (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine?
(NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine has a molecular weight of 271.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[diethoxyphosphoryl-(4-methylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 14386234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).