2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile

C12H13ClN4O — CID 42647714

IUPAC2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile
SMILESCOC1(C)NC(Cl)=C(C#N)C(C#N)(C#N)C1(C)C
InChIInChI=1S/C12H13ClN4O/c1-10(2)11(3,18-4)17-9(13)8(5-14)12(10,6-15)7-16/h17H,1-4H3
InChIKeyASWIEYRHQVFTGR-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.99
Rot. Bonds1

About 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile

2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile (PubChem CID 42647714) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile.

Molecular Properties

Compound Name2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile
PubChem CID42647714
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile
SMILESCOC1(C)NC(Cl)=C(C#N)C(C#N)(C#N)C1(C)C
InChIInChI=1S/C12H13ClN4O/c1-10(2)11(3,18-4)17-9(13)8(5-14)12(10,6-15)7-16/h17H,1-4H3
InChIKeyASWIEYRHQVFTGR-UHFFFAOYSA-N
XLogP1.99
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile?
The IUPAC name of 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile (CID 42647714) is 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile.
What is the SMILES notation for 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile?
The canonical SMILES for 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile is COC1(C)NC(Cl)=C(C#N)C(C#N)(C#N)C1(C)C.
What is the InChIKey of 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile?
The InChIKey is ASWIEYRHQVFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-10(2)11(3,18-4)17-9(13)8(5-14)12(10,6-15)7-16/h17H,1-4H3.
What are the key properties of 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile?
2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile has a molecular weight of 264.72 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-5,5,6-trimethyl-1H-pyridine-3,4,4-tricarbonitrile is sourced from PubChem (CID 42647714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).