4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile

C14H15N3O2 — CID 172578469

IUPAC4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile
SMILESCC1OCCOC(C)C1c1cc(C#N)nc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-9-14(10(2)19-4-3-18-9)11-5-12(7-15)17-13(6-11)8-16/h5-6,9-10,14H,3-4H2,1-2H3
InChIKeyCKOPFAIQEIPGOD-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.73
Rot. Bonds1

About 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile

4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile (PubChem CID 172578469) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile.

Molecular Properties

Compound Name4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile
PubChem CID172578469
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile
SMILESCC1OCCOC(C)C1c1cc(C#N)nc(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-9-14(10(2)19-4-3-18-9)11-5-12(7-15)17-13(6-11)8-16/h5-6,9-10,14H,3-4H2,1-2H3
InChIKeyCKOPFAIQEIPGOD-UHFFFAOYSA-N
XLogP1.73
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5,7-dimethyl-1,4-dioxepan-6-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
CID 170067132
4-[methyl-(2-methyloxolan-3-yl)amino]pyridine-2-carbonitrile
CID 82739079
2-methyl-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carbonitrile
CID 115143283
6-methyl-2-(2-methylmorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107543287
4-fluoropyridine-2,6-dicarbonitrile
CID 175672759
2-[methyl(oxan-4-yl)amino]pyrimidine-4-carbonitrile
CID 107543747
(3R)-2,3-dimethyl-1,4-dioxane
CID 134576356
2-methyl-6-(oxan-4-yl)pyrimidine-4-carbonitrile
CID 116857963
3-amino-6-[methyl-(2-methyloxolan-3-yl)amino]pyridine-2-carbonitrile
CID 103468909
2-chloro-6-[(2-methyloxolan-3-yl)amino]pyridine-4-carbonitrile
CID 83076352
2-(2-methyloxolan-3-yl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107749225
6-[methyl(oxan-4-yl)amino]pyridine-2-carbonitrile
CID 64594895

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile?
The IUPAC name of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile (CID 172578469) is 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile.
What is the SMILES notation for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile?
The canonical SMILES for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile is CC1OCCOC(C)C1c1cc(C#N)nc(C#N)c1.
What is the InChIKey of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile?
The InChIKey is CKOPFAIQEIPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-14(10(2)19-4-3-18-9)11-5-12(7-15)17-13(6-11)8-16/h5-6,9-10,14H,3-4H2,1-2H3.
What are the key properties of 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile?
4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-1,4-dioxepan-6-yl)pyridine-2,6-dicarbonitrile is sourced from PubChem (CID 172578469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).