4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile

C9H11N3 — CID 71421802

IUPAC4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile
SMILESCC1=C(C)CN(C#N)C(C#N)C1
InChIInChI=1S/C9H11N3/c1-7-3-9(4-10)12(6-11)5-8(7)2/h9H,3,5H2,1-2H3
InChIKeyRZIMSYPXZRLCRE-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.40
Rot. Bonds

About 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile

4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile (PubChem CID 71421802) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile
PubChem CID71421802
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile
SMILESCC1=C(C)CN(C#N)C(C#N)C1
InChIInChI=1S/C9H11N3/c1-7-3-9(4-10)12(6-11)5-8(7)2/h9H,3,5H2,1-2H3
InChIKeyRZIMSYPXZRLCRE-UHFFFAOYSA-N
XLogP1.40
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile (CID 71421802) is 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile is CC1=C(C)CN(C#N)C(C#N)C1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile?
The InChIKey is RZIMSYPXZRLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7-3-9(4-10)12(6-11)5-8(7)2/h9H,3,5H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile?
4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-pyridine-1,2-dicarbonitrile is sourced from PubChem (CID 71421802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).