2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile

C13H11N7 — CID 168542259

IUPAC2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc(-c2nnn(C)n2)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H11N7/c1-9-3-4-11(13-17-19-20(2)18-13)5-12(9)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyIUHLJJQBKPKGHF-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.53
Rot. Bonds3

About 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile

2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542259) has the molecular formula C13H11N7 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile
PubChem CID168542259
Molecular FormulaC13H11N7
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc(-c2nnn(C)n2)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H11N7/c1-9-3-4-11(13-17-19-20(2)18-13)5-12(9)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3
InChIKeyIUHLJJQBKPKGHF-UHFFFAOYSA-N
XLogP1.53
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile (CID 168542259) is 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile is Cc1ccc(-c2nnn(C)n2)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile?
The InChIKey is IUHLJJQBKPKGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7/c1-9-3-4-11(13-17-19-20(2)18-13)5-12(9)16-8-10(6-14)7-15/h3-5,8,16H,1-2H3.
What are the key properties of 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile?
2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile has a molecular weight of 265.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).