3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H11N7 — CID 67885444

IUPAC3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H11N7/c1-7-3-8(2)14-10(4-7)13-6-9(5-12)11-15-17-18-16-11/h3-4,6H,1-2H3,(H,13,14)(H,15,16,17,18)
InChIKeyCPSUHDORLLHUDK-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.19
Rot. Bonds3

About 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 67885444) has the molecular formula C11H11N7 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID67885444
Molecular FormulaC11H11N7
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H11N7/c1-7-3-8(2)14-10(4-7)13-6-9(5-12)11-15-17-18-16-11/h3-4,6H,1-2H3,(H,13,14)(H,15,16,17,18)
InChIKeyCPSUHDORLLHUDK-UHFFFAOYSA-N
XLogP1.19
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 67885444) is 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cc(C)nc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is CPSUHDORLLHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7/c1-7-3-8(2)14-10(4-7)13-6-9(5-12)11-15-17-18-16-11/h3-4,6H,1-2H3,(H,13,14)(H,15,16,17,18).
What are the key properties of 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 241.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 67885444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).