methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate

C11H10N6O2 — CID 14316977

IUPACmethyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\N=NNN1Nc1ccccc1
InChIInChI=1S/C11H10N6O2/c1-19-11(18)9(7-12)10-13-15-16-17(10)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H,13,16)/b10-9+
InChIKeyOXTNCLZDOKWJDO-MDZDMXLPSA-N
MW258.24 g/mol
LogP1.11
Rot. Bonds3

About methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate

methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate (PubChem CID 14316977) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate
PubChem CID14316977
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\N=NNN1Nc1ccccc1
InChIInChI=1S/C11H10N6O2/c1-19-11(18)9(7-12)10-13-15-16-17(10)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H,13,16)/b10-9+
InChIKeyOXTNCLZDOKWJDO-MDZDMXLPSA-N
XLogP1.11
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate (CID 14316977) is methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate is COC(=O)/C(C#N)=C1\N=NNN1Nc1ccccc1.
What is the InChIKey of methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate?
The InChIKey is OXTNCLZDOKWJDO-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H10N6O2/c1-19-11(18)9(7-12)10-13-15-16-17(10)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H,13,16)/b10-9+.
What are the key properties of methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate?
methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate has a molecular weight of 258.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-anilino-2H-tetrazol-5-ylidene)-2-cyanoacetate is sourced from PubChem (CID 14316977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).