2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile

C13H11N7O — CID 168542547

IUPAC2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)cc(-n2nnnc2C)c1
InChIInChI=1S/C13H11N7O/c1-9-17-18-19-20(9)12-3-11(4-13(5-12)21-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyKNJKQPXSSOMQIZ-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.32
Rot. Bonds4

About 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile

2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542547) has the molecular formula C13H11N7O and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168542547
Molecular FormulaC13H11N7O
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)cc(-n2nnnc2C)c1
InChIInChI=1S/C13H11N7O/c1-9-17-18-19-20(9)12-3-11(4-13(5-12)21-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyKNJKQPXSSOMQIZ-UHFFFAOYSA-N
XLogP1.32
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile (CID 168542547) is 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile is COc1cc(NC=C(C#N)C#N)cc(-n2nnnc2C)c1.
What is the InChIKey of 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is KNJKQPXSSOMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O/c1-9-17-18-19-20(9)12-3-11(4-13(5-12)21-2)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3.
What are the key properties of 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile?
2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 281.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).