(diaminomethylideneamino) 3-oxo-3-phenylpropanoate

C10H11N3O3 — CID 174282226

IUPAC(diaminomethylideneamino) 3-oxo-3-phenylpropanoate
SMILESNC(N)=NOC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3/c11-10(12)13-16-9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13)
InChIKeyUZILSHIDZIOMIC-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.01
Rot. Bonds4

About (diaminomethylideneamino) 3-oxo-3-phenylpropanoate

(diaminomethylideneamino) 3-oxo-3-phenylpropanoate (PubChem CID 174282226) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is (diaminomethylideneamino) 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name(diaminomethylideneamino) 3-oxo-3-phenylpropanoate
PubChem CID174282226
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name(diaminomethylideneamino) 3-oxo-3-phenylpropanoate
SMILESNC(N)=NOC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C10H11N3O3/c11-10(12)13-16-9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13)
InChIKeyUZILSHIDZIOMIC-UHFFFAOYSA-N
XLogP-0.01
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
CID 6332799
CID 6332799
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
hydroxy-oxo-(3-oxo-3-phenylpropanoyl)peroxyphosphanium
CID 87104290
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate
CID 123822881

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 3-oxo-3-phenylpropanoate?
The IUPAC name of (diaminomethylideneamino) 3-oxo-3-phenylpropanoate (CID 174282226) is (diaminomethylideneamino) 3-oxo-3-phenylpropanoate.
What is the SMILES notation for (diaminomethylideneamino) 3-oxo-3-phenylpropanoate?
The canonical SMILES for (diaminomethylideneamino) 3-oxo-3-phenylpropanoate is NC(N)=NOC(=O)CC(=O)c1ccccc1.
What is the InChIKey of (diaminomethylideneamino) 3-oxo-3-phenylpropanoate?
The InChIKey is UZILSHIDZIOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-10(12)13-16-9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2,(H4,11,12,13).
What are the key properties of (diaminomethylideneamino) 3-oxo-3-phenylpropanoate?
(diaminomethylideneamino) 3-oxo-3-phenylpropanoate has a molecular weight of 221.22 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 174282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).