[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide

C9H10N2O2 — CID 164680033

IUPAC[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide
SMILESCOC(=O)[C@@H]([NH+]=[N-])c1ccccc1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6,8,11H,1H3/t8-/m0/s1
InChIKeyHVBKHKZDSJSCII-QMMMGPOBSA-N
MW178.19 g/mol
LogP0.00
Rot. Bonds3

About [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide

[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide (PubChem CID 164680033) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide.

Molecular Properties

Compound Name[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide
PubChem CID164680033
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide
SMILESCOC(=O)[C@@H]([NH+]=[N-])c1ccccc1
InChIInChI=1S/C9H10N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6,8,11H,1H3/t8-/m0/s1
InChIKeyHVBKHKZDSJSCII-QMMMGPOBSA-N
XLogP0.00
TPSA62.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide?
The IUPAC name of [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide (CID 164680033) is [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide.
What is the SMILES notation for [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide?
The canonical SMILES for [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide is COC(=O)[C@@H]([NH+]=[N-])c1ccccc1.
What is the InChIKey of [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide?
The InChIKey is HVBKHKZDSJSCII-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-9(12)8(11-10)7-5-3-2-4-6-7/h2-6,8,11H,1H3/t8-/m0/s1.
What are the key properties of [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide?
[(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide has a molecular weight of 178.19 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methoxy-2-oxo-1-phenylethyl]azaniumylideneazanide is sourced from PubChem (CID 164680033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).