3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H12N6 — CID 169342304

IUPAC3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccc(C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H12N6/c1-8-4-3-5-9(2)11(8)14-7-10(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18)
InChIKeyXAXQBUNYSJKLQA-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.79
Rot. Bonds3

About 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342304) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342304
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccc(C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H12N6/c1-8-4-3-5-9(2)11(8)14-7-10(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18)
InChIKeyXAXQBUNYSJKLQA-UHFFFAOYSA-N
XLogP1.79
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342304) is 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cccc(C)c1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XAXQBUNYSJKLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-8-4-3-5-9(2)11(8)14-7-10(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18).
What are the key properties of 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 240.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).