imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium

C10H9N2O3+ — CID 6331943

IUPACimino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
SMILESCOC(=O)C(=[N+]=N)C(=O)c1ccccc1
InChIInChI=1S/C10H9N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6,11H,1H3/q+1
InChIKeyAGDNKJGGZUIMOS-UHFFFAOYSA-N
MW205.19 g/mol
LogP0.72
Rot. Bonds3

About imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium

imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium (PubChem CID 6331943) has the molecular formula C10H9N2O3+ and a molecular weight of 205.19 g/mol. Its IUPAC name is imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium.

Molecular Properties

Compound Nameimino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
PubChem CID6331943
Molecular FormulaC10H9N2O3+
Molecular Weight205.19 g/mol
Exact Mass205.06
IUPAC Nameimino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium
SMILESCOC(=O)C(=[N+]=N)C(=O)c1ccccc1
InChIInChI=1S/C10H9N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6,11H,1H3/q+1
InChIKeyAGDNKJGGZUIMOS-UHFFFAOYSA-N
XLogP0.72
TPSA81.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-oxo-3-phenylpropanoate
CID 348462
(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
(1Z)-1-(4-Chlorophenyl)-2-diazonio-3-methoxy-3-oxoprop-1-en-1-olate
CID 3722635
Ethyl 3-oxo-3-phenylpropanimidoate
CID 359954
Methyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 76216836
Ethyl 2-diazo-3-(2-fluorophenyl)-3-oxopropanoate
CID 76818128
Ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 137015078
2-Diazo-1-phenyl-1,3-butanedione
CID 569359
Acetic acid, benzoyldiazo-, ethyl ester
CID 605325
Methyl 2-diazo-3-oxo-4-phenylbutanoate
CID 101260568
Methyl 2-diazo-6-oxo-6-phenylhexanoate
CID 164687261
Ethyl 3-(4-bromophenyl)-2-diazo-3-oxopropanoate
CID 76178635

Frequently Asked Questions

What is the IUPAC name of imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium?
The IUPAC name of imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium (CID 6331943) is imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium.
What is the SMILES notation for imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium?
The canonical SMILES for imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium is COC(=O)C(=[N+]=N)C(=O)c1ccccc1.
What is the InChIKey of imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium?
The InChIKey is AGDNKJGGZUIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O3/c1-15-10(14)8(12-11)9(13)7-5-3-2-4-6-7/h2-6,11H,1H3/q+1.
What are the key properties of imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium?
imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium has a molecular weight of 205.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-(1-methoxy-1,3-dioxo-3-phenylpropan-2-ylidene)azanium is sourced from PubChem (CID 6331943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).