methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate

C12H12N4O3 — CID 6375702

IUPACmethyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate
SMILESCOC(=O)/C(=N\NC(N)=O)C(C#N)c1ccccc1
InChIInChI=1S/C12H12N4O3/c1-19-11(17)10(15-16-12(14)18)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,18)/b15-10-
InChIKeyWKOMURDLCQWVJI-GDNBJRDFSA-N
MW260.25 g/mol
LogP0.49
Rot. Bonds4

About methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate

methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate (PubChem CID 6375702) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate
PubChem CID6375702
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate
SMILESCOC(=O)/C(=N\NC(N)=O)C(C#N)c1ccccc1
InChIInChI=1S/C12H12N4O3/c1-19-11(17)10(15-16-12(14)18)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,18)/b15-10-
InChIKeyWKOMURDLCQWVJI-GDNBJRDFSA-N
XLogP0.49
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The IUPAC name of methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate (CID 6375702) is methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate.
What is the SMILES notation for methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The canonical SMILES for methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate is COC(=O)/C(=N\NC(N)=O)C(C#N)c1ccccc1.
What is the InChIKey of methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate?
The InChIKey is WKOMURDLCQWVJI-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-19-11(17)10(15-16-12(14)18)9(7-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,14,16,18)/b15-10-.
What are the key properties of methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate?
methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate has a molecular weight of 260.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(carbamoylhydrazinylidene)-3-cyano-3-phenylpropanoate is sourced from PubChem (CID 6375702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).